Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4S)-1-[(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]-3-pyrrolidinol
C1[C@@H]([C@H](CN1CC2=CNC3=C2N=CN=C3N)O)CSCC4=CC=CC=C4
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
DIGGNILBPCEZIV-CVEARBPZSA-N
CSID:8243235, http://www.chemspider.com/Chemical-Structure.8243235.html (accessed 03:24, Apr 26, 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.38 (Adapted Stein & Brown method) Melting Pt (deg C): 247.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-015 (Modified Grain method) Subcooled liquid VP: 8.72E-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): 6277 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0252e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.571E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -21.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4195 Biowin2 (Non-Linear Model) : 0.0307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1749 (months ) Biowin4 (Primary Survey Model) : 3.0526 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4086 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9835 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): 1.16E-010 Pa (8.72E-013 mm Hg) Log Koa (Koawin est ): 22.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E+004 Octanol/air (Koa) model: 2.19E+010 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 = 320.1777 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.053 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.32E+004 Log Koc: 4.521 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 = 0.097 (BCF = 1.25) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 3.01E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.739E+020 hours (1.558E+019 days) Half-Life from Model Lake : 4.079E+021 hours (1.7E+020 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.37e-011 0.802 1000 Water 42.7 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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