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CAS Number: 606-68-8
SMILES : Nc1c2ncn(c2ncn1)C3C(O)C(O)C(O3)COP(=O)(O([Na]))OP(=O)(O([Na]))OCC4C(O
)C(O)C(O4)N5C=CCC(=C5)C(=O)N
CHEM : Adenosine 5 -(trihydrogen diphosphate), 5 --> -ester with1,4-dihydro-
1- -D-ribofuranosyl-3-pyridinecarboxamide, disodiu
MOL FOR: C21 H27 N7 O14 P2 Na2
MOL WT : 709.41
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -9.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -9.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Anilines (Unhindered)
Acrylamides
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.923E-017 atm-m3/mole (1.948E-012 Pa-m3/mole)
VP: 2.06E-011 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1421
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9072 (months )
Biowin4 (Primary Survey Model) : 3.1950 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4829
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2318
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.17E-008 Pa (8.76E-011 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 513.8511 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.987 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.55 L/kg (MCI method)
Log Koc: 1.712 (MCI method)
Koc : 2.781E-005 L/kg (Kow method)
Log Koc: -4.556 (Kow method)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.0378 days (HL = 9.167e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.96 (estimated)
Volatilization from Water:
Henry LC: 1.92E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 8.11E+013 hours (3.379E+012 days)
Half-Life from Model Lake : 8.847E+014 hours (3.686E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.3e-006 0.48 1000
Water 21.1 1.44e+003 1000
Soil 78.8 2.88e+003 1000
Sediment 0.0945 1.3e+004 0
Persistence Time: 1.99e+003 hr