- 2 of 2 defined stereocentres
(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
CCCC[C@@H](C=O)NC(=O)O[C@H](CC1=CC=CC=C1)C(C)C
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
ZLZXUNHJWVLGTE-DLBZAZTESA-N
CSID:8238256, http://www.chemspider.com/Chemical-Structure.8238256.html (accessed 01:30, Nov 29, 2023)
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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.04 (Adapted Stein & Brown method) Melting Pt (deg C): 123.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-006 (Modified Grain method) Subcooled liquid VP: 2.26E-005 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): 2.102 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.512E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -7.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2575 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7453 (weeks-months) Biowin4 (Primary Survey Model) : 4.0028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1543 Biowin6 (MITI Non-Linear Model): 0.1672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3981 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): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 11.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 0.114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.901 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8946 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7769 Log Koc: 3.890 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.407E-008 L/mol-sec Kb Half-Life at pH 8: 9.126E+005 years Kb Half-Life at pH 7: 9.126E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.668 (BCF = 465.1) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.252E+005 hours (3.438E+004 days) Half-Life from Model Lake : 9.002E+006 hours (3.751E+005 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.00848 3.84 1000 Water 10.6 900 1000 Soil 83.4 1.8e+003 1000 Sediment 5.92 8.1e+003 0 Persistence Time: 1.88e+003 hr
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