Try beta.chemspider
- 1 of 4 defined stereocentres
(3R)-2-Benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one
c1ccc(cc1)CN2[C@H](C3C=CCC(C3C2=O)c4ccccc4)c5ccc(cc5)C(F)(F)F
InChI=1S/C28H24F3NO/c29-28(30,31)22-16-14-21(15-17-22)26-24-13-7-12-23(20-10-5-2-6-11-20)25(24)27(33)32(26)18-19-8-3-1-4-9-19/h1-11,13-17,23-26H,12,18H2/t23?,24?,25?,26-/m0/s1
WYYXBFAZCDHMPY-ILVMPNSOSA-N
CSID:20577579, http://www.chemspider.com/Chemical-Structure.20577579.html (accessed 03:04, May 15, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.12 (Adapted Stein & Brown method) Melting Pt (deg C): 229.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 3.31E-009 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): 0.001687 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3344e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.330E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -8.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5351 Biowin2 (Non-Linear Model) : 0.1044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6122 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0744 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3436 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8752 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): 4.41E-007 Pa (3.31E-009 mm Hg) Log Koa (Koawin est ): 15.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8 Octanol/air (Koa) model: 330 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7114 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.355 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.084E+008 Log Koc: 8.035 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 = 4.675 (BCF = 4.736e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 1.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.118E+006 hours (2.966E+005 days) Half-Life from Model Lake : 7.765E+007 hours (3.235E+006 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00374 0.912 1000 Water 0.834 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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