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4-Hydroxyphenyl 4-pentylcyclohexanecarboxylate
CCCCCC1CCC(CC1)C(=O)Oc2ccc(cc2)O
InChI=1S/C18H26O3/c1-2-3-4-5-14-6-8-15(9-7-14)18(20)21-17-12-10-16(19)11-13-17/h10-15,19H,2-9H2,1H3
PEGSVRHBGVCXME-UHFFFAOYSA-N
CSID:2854738, http://www.chemspider.com/Chemical-Structure.2854738.html (accessed 04:38, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.55 (Adapted Stein & Brown method) Melting Pt (deg C): 135.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-007 (Modified Grain method) Subcooled liquid VP: 3.51E-006 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): 0.6379 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.617E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -5.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0077 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0523 (weeks ) Biowin4 (Primary Survey Model) : 3.9665 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5909 Biowin6 (MITI Non-Linear Model): 0.4954 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0124 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000468 Pa (3.51E-006 mm Hg) Log Koa (Koawin est ): 11.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00641 Octanol/air (Koa) model: 0.0682 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.339 Octanol/air (Koa) model: 0.845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3467 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.377E+004 Log Koc: 4.731 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.143E-002 L/mol-sec Kb Half-Life at pH 8: 193.634 days Kb Half-Life at pH 7: 5.301 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.736 (BCF = 5447) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 5.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.972E+004 hours (821.7 days) Half-Life from Model Lake : 2.153E+005 hours (8970 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.214 6.36 1000 Water 8.88 360 1000 Soil 46.1 720 1000 Sediment 44.8 3.24e+003 0 Persistence Time: 941 hr
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