Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,3aS,7R,7aS)-2-Benzyl-3-(2-fluoro-5-methylphenyl)-7-methyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one
Cc1ccc(c(c1)[C@H]2[C@H]3C=CC[C@H]([C@@H]3C(=O)N2Cc4ccccc4)C)F
InChI=1S/C23H24FNO/c1-15-11-12-20(24)19(13-15)22-18-10-6-7-16(2)21(18)23(26)25(22)14-17-8-4-3-5-9-17/h3-6,8-13,16,18,21-22H,7,14H2,1-2H3/t16-,18+,21+,22-/m1/s1
IRFOEHYGMSKERJ-MPSQCAORSA-N
CSID:20577686, http://www.chemspider.com/Chemical-Structure.20577686.html (accessed 23:43, May 20, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.09 (Adapted Stein & Brown method) Melting Pt (deg C): 194.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-009 (Modified Grain method) Subcooled liquid VP: 1.64E-007 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): 0.1139 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -7.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1641 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9129 (months ) Biowin4 (Primary Survey Model) : 3.4988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0719 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8514 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): 2.19E-005 Pa (1.64E-007 mm Hg) Log Koa (Koawin est ): 13.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.137 Octanol/air (Koa) model: 5.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.832 Mackay model : 0.916 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5352 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 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): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.743E+006 Log Koc: 6.241 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 = 3.573 (BCF = 3739) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 4.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.581E+006 hours (1.076E+005 days) Half-Life from Model Lake : 2.816E+007 hours (1.173E+006 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.00585 0.87 1000 Water 4.4 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 41.4 1.3e+004 0 Persistence Time: 3.66e+003 hr
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