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4-Amino-7-(2-deoxypentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
c1c(c2c(ncnc2n1C3CC(C(O3)CO)O)N)C(=O)N
InChI=1S/C12H15N5O4/c13-10-9-5(11(14)20)2-17(12(9)16-4-15-10)8-1-6(19)7(3-18)21-8/h2,4,6-8,18-19H,1,3H2,(H2,14,20)(H2,13,15,16)
SSAXPGYDNCGRHY-UHFFFAOYSA-N
CSID:288519, http://www.chemspider.com/Chemical-Structure.288519.html (accessed 06:35, Jun 13, 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) = -1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.28 (Adapted Stein & Brown method) Melting Pt (deg C): 243.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-015 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 6280 log Kow used: -1.15 (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: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.15 (KowWin est) Log Kaw used: -24.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5544 Biowin2 (Non-Linear Model) : 0.1729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6732 (weeks-months) Biowin4 (Primary Survey Model) : 3.7708 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2552 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1679 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): 5.99E-011 Pa (4.49E-013 mm Hg) Log Koa (Koawin est ): 23.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01E+004 Octanol/air (Koa) model: 1.41E+011 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 = 234.5537 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 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: -1.15 (estimated) Volatilization from Water: Henry LC: 3.02E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.32E+023 hours (1.383E+022 days) Half-Life from Model Lake : 3.622E+024 hours (1.509E+023 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 1.37e-013 1.09 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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