- 3 of 3 defined stereocentres
2-Amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1,9-dihydro-6H-purin-6-one
c1nc2c(=O)[nH]c(nc2n1[C@@H]3C[C@@H]([C@H]3CO)CO)N
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1
GWFOVSGRNGAGDL-FSDSQADBSA-N
CSID:54782, http://www.chemspider.com/Chemical-Structure.54782.html (accessed 15:08, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.22 (Adapted Stein & Brown method) Melting Pt (deg C): 241.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-015 (Modified Grain method) Subcooled liquid VP: 6.08E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.599E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.48 (KowWin est) Log Kaw used: -17.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9387 Biowin2 (Non-Linear Model) : 0.8142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9329 (weeks ) Biowin4 (Primary Survey Model) : 3.7239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4136 Biowin6 (MITI Non-Linear Model): 0.0727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1914 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): 8.11E-011 Pa (6.08E-013 mm Hg) Log Koa (Koawin est ): 14.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.7E+004 Octanol/air (Koa) model: 44.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7496 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.48 (estimated) Volatilization from Water: Henry LC: 4.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.153E+016 hours (8.969E+014 days) Half-Life from Model Lake : 2.348E+017 hours (9.784E+015 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 2.46e-006 1.94 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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