Try beta.chemspider
- 4 of 4 defined stereocentres
(3aR,5R,7aS)-2-(4-Chlorophenyl)-5-[(3S)-1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-7-methyl-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CC1=C[C@@H](C[C@@H]2[C@@H]1C(=O)N(C2=O)c3ccc(cc3)Cl)[C@@H]4CC(=O)N(C4=O)c5ccc(cc5)Cl
InChI=1S/C25H20Cl2N2O4/c1-13-10-14(19-12-21(30)28(23(19)31)17-6-2-15(26)3-7-17)11-20-22(13)25(33)29(24(20)32)18-8-4-16(27)5-9-18/h2-10,14,19-20,22H,11-12H2,1H3/t14-,19-,20+,22+/m0/s1
WBRCDNUXYNGNGK-SKWWBAPZSA-N
CSID:10094503, http://www.chemspider.com/Chemical-Structure.10094503.html (accessed 15:17, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 757.72 (Adapted Stein & Brown method) Melting Pt (deg C): 332.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-018 (Modified Grain method) Subcooled liquid VP: 4.64E-015 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): 3.626 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.631E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -14.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1526 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7178 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5519 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9672 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): 6.19E-013 Pa (4.64E-015 mm Hg) Log Koa (Koawin est ): 16.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E+006 Octanol/air (Koa) model: 1.93E+004 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 = 122.3872 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 4.001E+006 Log Koc: 6.602 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 = 1.466 (BCF = 29.22) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.404E+012 hours (2.668E+011 days) Half-Life from Model Lake : 6.986E+013 hours (2.911E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00682 0.49 1000 Water 11.6 4.32e+003 1000 Soil 88.2 8.64e+003 1000 Sediment 0.205 3.89e+004 0 Persistence Time: 3.31e+003 hr
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