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4-Propionylphenyl 3-bromo-4-methylbenzoate
CCC(=O)c1ccc(cc1)OC(=O)c2ccc(c(c2)Br)C
InChI=1S/C17H15BrO3/c1-3-16(19)12-6-8-14(9-7-12)21-17(20)13-5-4-11(2)15(18)10-13/h4-10H,3H2,1-2H3
SCVMFQVWNVOZMT-UHFFFAOYSA-N
CSID:727126, http://www.chemspider.com/Chemical-Structure.727126.html (accessed 01:48, Jul 6, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.20 (Adapted Stein & Brown method) Melting Pt (deg C): 149.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-007 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 0.6831 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.886E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -6.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7076 Biowin2 (Non-Linear Model) : 0.6466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3388 (weeks-months) Biowin4 (Primary Survey Model) : 3.3315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4563 Biowin6 (MITI Non-Linear Model): 0.2462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4773 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): 0.0007 Pa (5.25E-006 mm Hg) Log Koa (Koawin est ): 10.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00429 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.134 Mackay model : 0.255 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5300 E-12 cm3/molecule-sec Half-Life = 2.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2443 Log Koc: 3.388 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.531E+000 L/mol-sec Kb Half-Life at pH 8: 1.770 days Kb Half-Life at pH 7: 17.704 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.044 (BCF = 110.5) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 1.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.022E+004 hours (3342 days) Half-Life from Model Lake : 8.753E+005 hours (3.647E+004 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0942 56.7 1000 Water 9.94 900 1000 Soil 79.5 1.8e+003 1000 Sediment 10.5 8.1e+003 0 Persistence Time: 1.95e+003 hr
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