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4-Bromo-3,5-dimethylcyclohexyl benzoate
CC1CC(CC(C1Br)C)OC(=O)c2ccccc2
InChI=1S/C15H19BrO2/c1-10-8-13(9-11(2)14(10)16)18-15(17)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
QLLUZMXTUYLRGP-UHFFFAOYSA-N
CSID:2530934, http://www.chemspider.com/Chemical-Structure.2530934.html (accessed 03:43, Jul 4, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.80 (Adapted Stein & Brown method) Melting Pt (deg C): 99.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000133 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): 0.3802 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-005 atm-m3/mole Group Method: 9.96E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.693E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -3.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8555 Biowin2 (Non-Linear Model) : 0.5062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7026 (weeks-months) Biowin4 (Primary Survey Model) : 3.6680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3579 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8667 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): 0.0177 Pa (0.000133 mm Hg) Log Koa (Koawin est ): 8.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000169 Octanol/air (Koa) model: 7.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00607 Mackay model : 0.0134 Octanol/air (Koa) model: 0.00591 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6513 E-12 cm3/molecule-sec Half-Life = 0.845 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.145 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7486 Log Koc: 3.874 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.306 (BCF = 2024) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 9.96E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1039 hours (43.28 days) Half-Life from Model Lake : 1.148E+004 hours (478.4 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.39 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.432 20.3 1000 Water 9.68 900 1000 Soil 56 1.8e+003 1000 Sediment 33.9 8.1e+003 0 Persistence Time: 1.63e+003 hr
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