Try beta.chemspider
- 4 of 4 defined stereocentres
(2aR,4aR,7aS,7bS)-1-(Diphenylmethyl)-7b-methyl-1,2a,3,4,4a,5,7a,7b-octahydro-2H-cyclopenta[cd]indol-2-one
C[C@]12[C@@H]3CC[C@H]1C(=O)N([C@H]2C=CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C24H25NO/c1-24-19-13-8-14-21(24)25(23(26)20(24)16-15-19)22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-12,14,19-22H,13,15-16H2,1H3/t19-,20-,21-,24-/m0/s1
CJVMFEWWYSIBSV-CIEVZJJWSA-N
CSID:2340265, http://www.chemspider.com/Chemical-Structure.2340265.html (accessed 08:50, Apr 24, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.53 (Adapted Stein & Brown method) Melting Pt (deg C): 200.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-009 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.1211 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.270E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -7.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.9369 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2178 (months ) Biowin4 (Primary Survey Model) : 3.4140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0663 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0192 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): 1.6E-005 Pa (1.2E-007 mm Hg) Log Koa (Koawin est ): 13.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.188 Octanol/air (Koa) model: 8.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.871 Mackay model : 0.938 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.1673 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.244 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): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.097E+006 Log Koc: 6.322 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 = 3.581 (BCF = 3812) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.239E+006 hours (1.766E+005 days) Half-Life from Model Lake : 4.624E+007 hours (1.927E+006 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00521 0.886 1000 Water 4.28 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 41.1 1.3e+004 0 Persistence Time: 3.75e+003 hr
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