Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3S,3aS,11aR)-7-Amino-2-(hydroxymethyl)-2,3,3a,4,5,11a-hexahydrofuro[3',2':5,6]pyrido[1,2-e]purin-3-ol
c1nc(c2c(n1)n3c(n2)CC[C@@H]4[C@H]3O[C@@H]([C@H]4O)CO)N
InChI=1S/C12H15N5O3/c13-10-8-11(15-4-14-10)17-7(16-8)2-1-5-9(19)6(3-18)20-12(5)17/h4-6,9,12,18-19H,1-3H2,(H2,13,14,15)/t5-,6+,9-,12+/m0/s1
UBNLUHVBXRHGNH-IOHMESMBSA-N
CSID:113085, http://www.chemspider.com/Chemical-Structure.113085.html (accessed 21:11, Apr 25, 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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.10 (Adapted Stein & Brown method) Melting Pt (deg C): 224.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-014 (Modified Grain method) Subcooled liquid VP: 9.52E-012 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): 1211 log Kow used: -0.20 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.103E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -19.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4066 Biowin2 (Non-Linear Model) : 0.0307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6879 (weeks-months) Biowin4 (Primary Survey Model) : 3.5199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1247 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4131 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): 1.27E-009 Pa (9.52E-012 mm Hg) Log Koa (Koawin est ): 18.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+003 Octanol/air (Koa) model: 1.92E+006 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 = 236.5217 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 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: -0.20 (estimated) Volatilization from Water: Henry LC: 1.97E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.949E+017 hours (2.062E+016 days) Half-Life from Model Lake : 5.399E+018 hours (2.249E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.78e-009 1.09 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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