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3-Pentadecylphenyl 2-(carbamoyloxy)benzoate
CCCCCCCCCCCCCCCc1cccc(c1)OC(=O)c2ccccc2OC(=O)N
InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-19-17-20-25(23-24)33-28(31)26-21-15-16-22-27(26)34-29(30)32/h15-17,19-23H,2-14,18H2,1H3,(H2,30,32)
BXHQKJWGFMPOJS-UHFFFAOYSA-N
CSID:2287961, http://www.chemspider.com/Chemical-Structure.2287961.html (accessed 18:13, Apr 26, 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) = 8.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.25 (Adapted Stein & Brown method) Melting Pt (deg C): 210.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-011 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 2.764e-005 log Kow used: 8.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5793e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.816E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.92 (KowWin est) Log Kaw used: -7.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9417 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4827 (weeks-months) Biowin4 (Primary Survey Model) : 3.7962 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2740 Biowin6 (MITI Non-Linear Model): 0.1584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0633 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): 4.92E-007 Pa (3.69E-009 mm Hg) Log Koa (Koawin est ): 16.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1 Octanol/air (Koa) model: 2.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9516 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.433 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.371E+006 Log Koc: 6.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.293E+001 L/mol-sec Kb Half-Life at pH 8: 3.060 hours Kb Half-Life at pH 7: 1.275 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.676 (BCF = 4.744) log Kow used: 8.92 (estimated) Volatilization from Water: Henry LC: 2.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.237E+005 hours (2.599E+004 days) Half-Life from Model Lake : 6.804E+006 hours (2.835E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0812 8.87 1000 Water 1.8 900 1000 Soil 32 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 3.37e+003 hr
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