Try beta.chemspider
2-Amino-7-(2,3-dihydroxypropyl)-6-(methylsulfanyl)-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CSc1c(c2c(n1CC(CO)O)[nH]c(nc2=O)N)C(=O)N
InChI=1S/C11H15N5O4S/c1-21-10-5(7(12)19)6-8(14-11(13)15-9(6)20)16(10)2-4(18)3-17/h4,17-18H,2-3H2,1H3,(H2,12,19)(H3,13,14,15,20)
GYODIFZOPDQFLM-UHFFFAOYSA-N
CSID:398535, http://www.chemspider.com/Chemical-Structure.398535.html (accessed 22:40, Jun 15, 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) = -3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.83 (Adapted Stein & Brown method) Melting Pt (deg C): 287.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-019 (Modified Grain method) Subcooled liquid VP: 3.5E-016 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): 2.589e+005 log Kow used: -3.18 (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 : 7.04E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.806E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.18 (KowWin est) Log Kaw used: -24.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8918 Biowin2 (Non-Linear Model) : 0.8271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6353 (weeks-months) Biowin4 (Primary Survey Model) : 3.7502 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1168 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0625 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): 4.67E-014 Pa (3.5E-016 mm Hg) Log Koa (Koawin est ): 21.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E+007 Octanol/air (Koa) model: 5.64E+008 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 = 39.7831 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.226 Hrs Ozone Reaction: No Ozone Reaction Estimation 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: -3.18 (estimated) Volatilization from Water: Henry LC: 7.04E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+023 hours (6.144E+021 days) Half-Life from Model Lake : 1.609E+024 hours (6.702E+022 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 5.26e-010 6.45 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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