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- 4 of 4 defined stereocentres
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl N-(diphenylmethylene)-L-phenylalaninate
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](Cc2ccccc2)N=C(c3ccccc3)c4ccccc4)C(C)C
InChI=1S/C32H37NO2/c1-23(2)28-20-19-24(3)21-30(28)35-32(34)29(22-25-13-7-4-8-14-25)33-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,23-24,28-30H,19-22H2,1-3H3/t24-,28+,29+,30-/m1/s1
DDHHMTCFBUZCIR-QVDUQQMDSA-N
CSID:10172596, http://www.chemspider.com/Chemical-Structure.10172596.html (accessed 04:41, Jun 1, 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) = 9.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.50 (Adapted Stein & Brown method) Melting Pt (deg C): 212.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-011 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 9.699e-006 log Kow used: 9.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6766e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.561E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.46 (KowWin est) Log Kaw used: -4.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1380 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2971 (weeks-months) Biowin4 (Primary Survey Model) : 3.3481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2714 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7029 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): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (Koawin est ): 13.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: 19.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6935 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.28E+008 Log Koc: 8.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.090E-002 L/mol-sec Kb Half-Life at pH 8: 2.015 years Kb Half-Life at pH 7: 20.146 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.447 (BCF = 27.96) log Kow used: 9.46 (estimated) Volatilization from Water: Henry LC: 9.09E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1395 hours (58.13 days) Half-Life from Model Lake : 1.54E+004 hours (641.7 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0765 7.62 1000 Water 1.81 900 1000 Soil 31.4 1.8e+003 1000 Sediment 66.7 8.1e+003 0 Persistence Time: 3.33e+003 hr
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