Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,5S)-3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
C[C@]12C[C@]1(C(=O)N(C2=O)c3cc(cc(c3)Cl)Cl)C
InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+
QXJKBPAVAHBARF-BETUJISGSA-N
CSID:1266038, http://www.chemspider.com/Chemical-Structure.1266038.html (accessed 07:50, Jun 17, 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) = 2.10 Log Kow (Exper. database match) = 3.08 Exper. Ref: Saito,H et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.03 (Adapted Stein & Brown method) Melting Pt (deg C): 185.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-008 (Modified Grain method) MP (exp database): 166 deg C VP (exp database): 1.40E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00347 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.53 log Kow used: 3.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.5 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7711 mg/L Wat Sol (Exper. database match) = 4.50 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-008 atm-m3/mole Group Method: Incomplete Exper Database: 1.16E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.873E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (exp database) Log Kaw used: -3.324 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1204 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8002 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0596 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2024 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): 0.463 Pa (0.00347 mm Hg) Log Koa (Koawin est ): 6.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E-006 Octanol/air (Koa) model: 6.22E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000234 Mackay model : 0.000518 Octanol/air (Koa) model: 4.98E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4893 E-12 cm3/molecule-sec Half-Life = 1.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 430.3 Log Koc: 2.634 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 = 1.672 (BCF = 46.95) log Kow used: 3.08 (expkow database) Volatilization from Water: Henry LC: 1.16E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 86.8 hours (3.617 days) Half-Life from Model Lake : 1088 hours (45.34 days) Removal In Wastewater Treatment: Total removal: 7.02 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.28 percent Total to Air: 0.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.204 34.3 1000 Water 7.6 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.263 3.89e+004 0 Persistence Time: 4.47e+003 hr
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