Try beta.chemspider
- 1 of 1 defined stereocentres
Methyl N-[(2,2-diphenylethyl)carbamoyl]-L-phenylalaninate
COC(=O)[C@H](Cc1ccccc1)NC(=O)NCC(c2ccccc2)c3ccccc3
InChI=1S/C25H26N2O3/c1-30-24(28)23(17-19-11-5-2-6-12-19)27-25(29)26-18-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3,(H2,26,27,29)/t23-/m0/s1
NLAYAUPBQVEONG-QHCPKHFHSA-N
CSID:1525780, http://www.chemspider.com/Chemical-Structure.1525780.html (accessed 05:16, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.45 (Adapted Stein & Brown method) Melting Pt (deg C): 233.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-011 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 0.209 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.097476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.914E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -11.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2237 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3662 (weeks-months) Biowin4 (Primary Survey Model) : 3.3736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0846 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1916 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): 2.69E-007 Pa (2.02E-009 mm Hg) Log Koa (Koawin est ): 16.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 5.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5926 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.652 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 : 8.783E+005 Log Koc: 5.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.042 (BCF = 1102) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 7.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+010 hours (6.315E+008 days) Half-Life from Model Lake : 1.653E+011 hours (6.889E+009 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.000335 9.3 1000 Water 8.78 900 1000 Soil 76.4 1.8e+003 1000 Sediment 14.8 8.1e+003 0 Persistence Time: 2.15e+003 hr
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