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4-(2-Methyl-2-propanyl)phenyl benzoate
CC(C)(C)c1ccc(cc1)OC(=O)c2ccccc2
InChI=1S/C17H18O2/c1-17(2,3)14-9-11-15(12-10-14)19-16(18)13-7-5-4-6-8-13/h4-12H,1-3H3
OWZCLYMEMJOKAC-UHFFFAOYSA-N
CSID:192437, http://www.chemspider.com/Chemical-Structure.192437.html (accessed 22:54, May 9, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.17 (Adapted Stein & Brown method) Melting Pt (deg C): 102.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-005 (Modified Grain method) Subcooled liquid VP: 0.000192 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): 1.315 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.551E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -2.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7448 Biowin2 (Non-Linear Model) : 0.9721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5872 (weeks-months) Biowin4 (Primary Survey Model) : 3.5612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4421 Biowin6 (MITI Non-Linear Model): 0.3033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2057 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): 0.0256 Pa (0.000192 mm Hg) Log Koa (Koawin est ): 7.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 1.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00421 Mackay model : 0.00929 Octanol/air (Koa) model: 0.00129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4346 E-12 cm3/molecule-sec Half-Life = 1.968 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.207E+004 Log Koc: 4.082 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec Kb Half-Life at pH 8: 30.275 days Kb Half-Life at pH 7: 302.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.115 (BCF = 1303) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 3.31E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 29.84 hours (1.243 days) Half-Life from Model Lake : 459.2 hours (19.13 days) Removal In Wastewater Treatment: Total removal: 76.21 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.19 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.1 47.2 1000 Water 11.2 900 1000 Soil 64.9 1.8e+003 1000 Sediment 22.9 8.1e+003 0 Persistence Time: 1.35e+003 hr
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