Try beta.chemspider
- 4 of 4 defined stereocentres
2-Methyl-2-propanyl (1R,2S,3S)-3-benzyl-2-{benzyl[(1S)-1-phenylethyl]amino}cyclopentanecarboxylate
O=C(OC(C)(C)C)[C@@H]4CC[C@@H](Cc1ccccc1)[C@@H]4N(Cc2ccccc2)[C@H](c3ccccc3)C
InChI=1S/C32H39NO2/c1-24(27-18-12-7-13-19-27)33(23-26-16-10-6-11-17-26)30-28(22-25-14-8-5-9-15-25)20-21-29(30)31(34)35-32(2,3)4/h5-19,24,28-30H,20-23H2,1-4H3/t24-,28-,29+,30-/m0/s1
CCGOUDAWEAJYNY-ZPNBPFPUSA-N
CSID:9400224, http://www.chemspider.com/Chemical-Structure.9400224.html (accessed 17:38, May 23, 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) = 8.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.49 (Adapted Stein & Brown method) Melting Pt (deg C): 222.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-011 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 0.0005104 log Kow used: 8.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.596E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.61 (KowWin est) Log Kaw used: -7.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7479 Biowin2 (Non-Linear Model) : 0.9204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8257 (months ) Biowin4 (Primary Survey Model) : 2.9038 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2781 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7141 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): 5.15E-007 Pa (3.86E-009 mm Hg) Log Koa (Koawin est ): 16.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83 Octanol/air (Koa) model: 9.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.0330 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.531E+007 Log Koc: 7.185 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.934E-002 L/mol-sec Kb Half-Life at pH 8: 1.136 years Kb Half-Life at pH 7: 11.355 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.611 (BCF = 408.5) log Kow used: 8.61 (estimated) Volatilization from Water: Henry LC: 2.58E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.918E+006 hours (2.049E+005 days) Half-Life from Model Lake : 5.365E+007 hours (2.235E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0162 1.96 1000 Water 1.36 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.89e+003 hr
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