Try beta.chemspider
- 5 of 5 defined stereocentres
[(1R,2R)-2-(4-Fluorophenyl)cyclopropyl][(2S,3aS,7aS)-2-(1-pyrrolidinylcarbonyl)octahydro-1H-indol-1-yl]methanone
O=C(N1CCCC1)[C@H]4N(C(=O)[C@H]3[C@H](c2ccc(F)cc2)C3)[C@H]5CCCC[C@H]5C4
InChI=1S/C23H29FN2O2/c24-17-9-7-15(8-10-17)18-14-19(18)22(27)26-20-6-2-1-5-16(20)13-21(26)23(28)25-11-3-4-12-25/h7-10,16,18-21H,1-6,11-14H2/t16-,18-,19+,20-,21-/m0/s1
JNUXCIMICQKTPX-RQUKQETFSA-N
CSID:8152919, http://www.chemspider.com/Chemical-Structure.8152919.html (accessed 18:14, Apr 26, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.26 (Adapted Stein & Brown method) Melting Pt (deg C): 212.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-010 (Modified Grain method) Subcooled liquid VP: 2.7E-008 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): 1.938 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.127E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2295 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7593 (months ) Biowin4 (Primary Survey Model) : 3.6488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1091 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8051 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): 3.6E-006 Pa (2.7E-008 mm Hg) Log Koa (Koawin est ): 12.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.833 Octanol/air (Koa) model: 0.575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.3242 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.133E+005 Log Koc: 5.054 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 = 2.270 (BCF = 186.3) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 7.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.519E+007 hours (6.327E+005 days) Half-Life from Model Lake : 1.657E+008 hours (6.903E+006 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.014 3.99 1000 Water 9.31 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.64e+003 hr
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