Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]-1-(4-methoxyphenyl)-2-pyrrolidinone
O=C5N(c1ccc(OC)cc1)C[C@@H](c3nc2ccccc2n3CCC4CCCCC4)C5
InChI=1S/C26H31N3O2/c1-31-22-13-11-21(12-14-22)29-18-20(17-25(29)30)26-27-23-9-5-6-10-24(23)28(26)16-15-19-7-3-2-4-8-19/h5-6,9-14,19-20H,2-4,7-8,15-18H2,1H3/t20-/m0/s1
PTJJUAXAFWEBMS-FQEVSTJZSA-N
CSID:5374412, http://www.chemspider.com/Chemical-Structure.5374412.html (accessed 14:06, Jun 16, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.11 (Adapted Stein & Brown method) Melting Pt (deg C): 269.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-014 (Modified Grain method) Subcooled liquid VP: 1.95E-011 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): 0.01587 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.378E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -10.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9455 Biowin2 (Non-Linear Model) : 0.9306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0892 (months ) Biowin4 (Primary Survey Model) : 3.4593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0975 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2268 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): 2.6E-009 Pa (1.95E-011 mm Hg) Log Koa (Koawin est ): 16.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 4.21E+003 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 = 120.2466 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.067 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 : 2.501E+005 Log Koc: 5.398 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 = 3.967 (BCF = 9273) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 1.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.295E+008 hours (3.04E+007 days) Half-Life from Model Lake : 7.958E+009 hours (3.316E+008 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.0217 2.13 1000 Water 2.75 1.44e+003 1000 Soil 38.3 2.88e+003 1000 Sediment 58.9 1.3e+004 0 Persistence Time: 4.02e+003 hr
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