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4-Cyclohexylphenyl benzoate
c1ccc(cc1)C(=O)Oc2ccc(cc2)C3CCCCC3
InChI=1S/C19H20O2/c20-19(17-9-5-2-6-10-17)21-18-13-11-16(12-14-18)15-7-3-1-4-8-15/h2,5-6,9-15H,1,3-4,7-8H2
CVFOOITZUMFCJZ-UHFFFAOYSA-N
CSID:686640, http://www.chemspider.com/Chemical-Structure.686640.html (accessed 05:46, Jun 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.21 (Adapted Stein & Brown method) Melting Pt (deg C): 127.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-005 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): 0.1573 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.667E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -2.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9710 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6670 (weeks-months) Biowin4 (Primary Survey Model) : 3.6086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3846 Biowin6 (MITI Non-Linear Model): 0.3553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3142 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 8.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 0.000169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.0134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1755 E-12 cm3/molecule-sec Half-Life = 0.705 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.387E+004 Log Koc: 4.805 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.166E-001 L/mol-sec Kb Half-Life at pH 8: 37.032 days Kb Half-Life at pH 7: 1.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.814 (BCF = 6510) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 2.57E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 39.85 hours (1.661 days) Half-Life from Model Lake : 575.2 hours (23.97 days) Removal In Wastewater Treatment: Total removal: 91.46 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.66 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.293 16.9 1000 Water 4.67 900 1000 Soil 39.2 1.8e+003 1000 Sediment 55.9 8.1e+003 0 Persistence Time: 2.26e+003 hr
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