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4-Pentylcyclohexyl 4'-butyl-1,1'-bi(cyclohexyl)-4-carboxylate
CCCCCC1CCC(CC1)OC(=O)C2CCC(CC2)C3CCC(CC3)CCCC
InChI=1S/C28H50O2/c1-3-5-7-9-23-12-20-27(21-13-23)30-28(29)26-18-16-25(17-19-26)24-14-10-22(11-15-24)8-6-4-2/h22-27H,3-21H2,1-2H3
OSJIAHNYWXKHFF-UHFFFAOYSA-N
CSID:492070, http://www.chemspider.com/Chemical-Structure.492070.html (accessed 10:48, Apr 26, 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) = 11.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.83 (Adapted Stein & Brown method) Melting Pt (deg C): 169.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-009 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 1.701e-007 log Kow used: 11.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0177e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-002 atm-m3/mole Group Method: 5.11E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.126E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.87 (KowWin est) Log Kaw used: -0.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9392 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0108 (weeks ) Biowin4 (Primary Survey Model) : 4.0107 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4683 Biowin6 (MITI Non-Linear Model): 0.1183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8082 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): 3.96E-005 Pa (2.97E-007 mm Hg) Log Koa (Koawin est ): 12.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0758 Octanol/air (Koa) model: 0.249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.7002 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.335E+007 Log Koc: 7.125 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.854E-003 L/mol-sec Kb Half-Life at pH 8: 7.695 years Kb Half-Life at pH 7: 76.947 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.87 (estimated) Volatilization from Water: Henry LC: 0.00511 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.322 hours Half-Life from Model Lake : 196.9 hours (8.205 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 0.161 5.5 1000 Water 3.63 360 1000 Soil 30.2 720 1000 Sediment 66 3.24e+003 0 Persistence Time: 1.3e+003 hr
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