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4-Propylcyclohexyl 4-(3-methyl-4-propylcyclohexyl)benzoate
CCCC1CCC(CC1)OC(=O)c2ccc(cc2)C3CCC(C(C3)C)CCC
InChI=1S/C26H40O2/c1-4-6-20-8-16-25(17-9-20)28-26(27)23-13-11-22(12-14-23)24-15-10-21(7-5-2)19(3)18-24/h11-14,19-21,24-25H,4-10,15-18H2,1-3H3
MSVALESXTAJUPW-UHFFFAOYSA-N
CSID:2985432, http://www.chemspider.com/Chemical-Structure.2985432.html (accessed 03:15, Apr 27, 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) = 10.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.98 (Adapted Stein & Brown method) Melting Pt (deg C): 161.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-008 (Modified Grain method) Subcooled liquid VP: 6.55E-007 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): 8.481e-006 log Kow used: 10.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-004 atm-m3/mole Group Method: 2.68E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.539E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.13 (KowWin est) Log Kaw used: -1.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7933 Biowin2 (Non-Linear Model) : 0.9006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4146 (weeks-months) Biowin4 (Primary Survey Model) : 3.4533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3215 Biowin6 (MITI Non-Linear Model): 0.0777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2722 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): 8.73E-005 Pa (6.55E-007 mm Hg) Log Koa (Koawin est ): 11.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 0.0881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5201 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.421 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.518E+006 Log Koc: 6.546 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.250E-003 L/mol-sec Kb Half-Life at pH 8: 6.758 years Kb Half-Life at pH 7: 67.576 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.519 (BCF = 3.306) log Kow used: 10.13 (estimated) Volatilization from Water: Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.286 hours Half-Life from Model Lake : 233 hours (9.709 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0794 6.84 1000 Water 1.85 900 1000 Soil 30.1 1.8e+003 1000 Sediment 68 8.1e+003 0 Persistence Time: 3.24e+003 hr
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