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4-(4-Propylcyclohexyl)phenyl 4'-propyl-1,1'-bi(cyclohexyl)-4-carboxylate
CCCC1CCC(CC1)c2ccc(cc2)OC(=O)C3CCC(CC3)C4CCC(CC4)CCC
InChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h19-27,29H,3-18H2,1-2H3
OJUPRLOTNSQRBL-UHFFFAOYSA-N
CSID:13617763, http://www.chemspider.com/Chemical-Structure.13617763.html (accessed 04:38, Jun 1, 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) = 12.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.16 (Adapted Stein & Brown method) Melting Pt (deg C): 197.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-010 (Modified Grain method) Subcooled liquid VP: 1.71E-008 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): 5.871e-008 log Kow used: 12.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3356e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.618E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.16 (KowWin est) Log Kaw used: -0.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7609 Biowin2 (Non-Linear Model) : 0.7750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2641 (weeks-months) Biowin4 (Primary Survey Model) : 3.3550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2296 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7532 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): 2.28E-006 Pa (1.71E-008 mm Hg) Log Koa (Koawin est ): 13.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 2.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0979 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.911 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.038E+007 Log Koc: 7.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.566E-002 L/mol-sec Kb Half-Life at pH 8: 122.175 days Kb Half-Life at pH 7: 3.345 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 12.16 (estimated) Volatilization from Water: Henry LC: 0.00312 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.57 hours Half-Life from Model Lake : 206.5 hours (8.602 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 0.064 5.82 1000 Water 1.83 900 1000 Soil 30.8 1.8e+003 1000 Sediment 67.3 8.1e+003 0 Persistence Time: 3.28e+003 hr
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