Try beta.chemspider
- 4 of 4 defined stereocentres
N-[(1S,2R,3S,4R)-4-{2-Chloro-6-[(3,3-dimethylbutyl)amino]-9H-purin-9-yl}-2,3-dihydroxycyclopentyl]propanamide
O=C(N[C@H]3C[C@@H](n1c2nc(Cl)nc(c2nc1)NCCC(C)(C)C)[C@H](O)[C@@H]3O)CC
InChI=1S/C19H29ClN6O3/c1-5-12(27)23-10-8-11(15(29)14(10)28)26-9-22-13-16(21-7-6-19(2,3)4)24-18(20)25-17(13)26/h9-11,14-15,28-29H,5-8H2,1-4H3,(H,23,27)(H,21,24,25)/t10-,11+,14+,15-/m0/s1
WBPHXXPOAPAKFN-DRABBMOASA-N
CSID:9800766, http://www.chemspider.com/Chemical-Structure.9800766.html (accessed 13:45, Jun 14, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.03 (Adapted Stein & Brown method) Melting Pt (deg C): 290.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-019 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 149.2 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0332e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.14E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.001E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -21.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4728 Biowin2 (Non-Linear Model) : 0.0231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9722 (months ) Biowin4 (Primary Survey Model) : 3.2718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0406 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7785 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): 3.13E-014 Pa (2.35E-016 mm Hg) Log Koa (Koawin est ): 22.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+007 Octanol/air (Koa) model: 1.65E+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 = 140.9200 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.911 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 : 13.49 Log Koc: 1.130 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 = 0.343 (BCF = 2.204) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 8.14E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.483E+020 hours (6.178E+018 days) Half-Life from Model Lake : 1.617E+021 hours (6.739E+019 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 6.33e-007 1.82 1000 Water 37.7 1.44e+003 1000 Soil 62.2 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.41e+003 hr
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