Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2S)-2-[1-(2-Chlorophenyl)-2-(4-chlorophenyl)-3-methyl-1,4,6,7-tetrahydro-5H-pyrrolo[3,2-c]pyridin-5-yl]cyclohexanol
Clc5ccc(c1c(c3c(n1c2ccccc2Cl)CCN(C3)[C@H]4CCCC[C@@H]4O)C)cc5
InChI=1S/C26H28Cl2N2O/c1-17-20-16-29(24-8-4-5-9-25(24)31)15-14-22(20)30(23-7-3-2-6-21(23)28)26(17)18-10-12-19(27)13-11-18/h2-3,6-7,10-13,24-25,31H,4-5,8-9,14-16H2,1H3/t24-,25-/m0/s1
BQBPXZIQXYBXJP-DQEYMECFSA-N
CSID:8290677, http://www.chemspider.com/Chemical-Structure.8290677.html (accessed 21:14, May 18, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.51 (Adapted Stein & Brown method) Melting Pt (deg C): 250.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-015 (Modified Grain method) Subcooled liquid VP: 5.6E-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): 0.04347 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.716E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -14.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2287 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5350 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5644 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4348 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6961 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): 7.47E-011 Pa (5.6E-013 mm Hg) Log Koa (Koawin est ): 21.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E+004 Octanol/air (Koa) model: 6.22E+008 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 = 330.0156 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.336 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 : 1.075E+006 Log Koc: 6.032 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 = 4.267 (BCF = 1.849e+004) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 2.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.594E+013 hours (1.914E+012 days) Half-Life from Model Lake : 5.011E+014 hours (2.088E+013 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 6.91e-005 0.778 1000 Water 0.836 4.32e+003 1000 Soil 55.6 8.64e+003 1000 Sediment 43.6 3.89e+004 0 Persistence Time: 1.4e+004 hr
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