Benzyl [2-(3,4-dimethoxyphenyl)ethyl]carbamate
COc1ccc(cc1OC)CCNC(=O)OCc2ccccc2
InChI=1S/C18H21NO4/c1-21-16-9-8-14(12-17(16)22-2)10-11-19-18(20)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
QDXJIFRAWNDNJJ-UHFFFAOYSA-N
CSID:787211, http://www.chemspider.com/Chemical-Structure.787211.html (accessed 03:04, Apr 20, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.24 (Adapted Stein & Brown method) Melting Pt (deg C): 154.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-007 (Modified Grain method) Subcooled liquid VP: 4.18E-006 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): 10.08 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.192E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -9.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1235 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2864 (weeks-months) Biowin4 (Primary Survey Model) : 3.6770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1255 Biowin6 (MITI Non-Linear Model): 0.0883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3846 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): 0.000557 Pa (4.18E-006 mm Hg) Log Koa (Koawin est ): 13.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00538 Octanol/air (Koa) model: 7.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.163 Mackay model : 0.301 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.6735 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.842 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.432E+004 Log Koc: 4.156 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.068E-003 L/mol-sec Kb Half-Life at pH 8: 20.563 years Kb Half-Life at pH 7: 205.633 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.001 (BCF = 100.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+008 hours (1.647E+007 days) Half-Life from Model Lake : 4.313E+009 hours (1.797E+008 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 2.41e-005 3.68 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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