Try beta.chemspider
Benzyl (4-hydroxybutyl)carbamate
c1ccc(cc1)COC(=O)NCCCCO
InChI=1S/C12H17NO3/c14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,13,15)
BNFLPFDVXGOHJY-UHFFFAOYSA-N
CSID:2612488, http://www.chemspider.com/Chemical-Structure.2612488.html (accessed 22:33, Apr 25, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.44 (Adapted Stein & Brown method) Melting Pt (deg C): 104.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method) Subcooled liquid VP: 6.18E-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): 1235 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5383.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.474E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -10.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0076 Biowin2 (Non-Linear Model) : 0.9773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8410 (weeks ) Biowin4 (Primary Survey Model) : 3.8536 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3486 Biowin6 (MITI Non-Linear Model): 0.4249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8065 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): 0.000824 Pa (6.18E-006 mm Hg) Log Koa (Koawin est ): 12.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00364 Octanol/air (Koa) model: 0.468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.226 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.6314 E-12 cm3/molecule-sec Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.7 Log Koc: 2.116 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.063 (BCF = 0.8658) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.458E+009 hours (6.075E+007 days) Half-Life from Model Lake : 1.591E+010 hours (6.628E+008 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 1.39e-005 9.29 1000 Water 26.9 360 1000 Soil 73 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 671 hr
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