Try beta.chemspider
Ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate
CCCCC(Cc1ccccc1)(c2ccc(cc2)Cl)C(=O)OCC
InChI=1S/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3
APANIFBWNHZMSZ-UHFFFAOYSA-N
CSID:16942, http://www.chemspider.com/Chemical-Structure.16942.html (accessed 11:37, Jun 10, 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) = 7.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.36 (Adapted Stein & Brown method) Melting Pt (deg C): 147.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-007 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 0.004125 log Kow used: 7.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.256E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.27 (KowWin est) Log Kaw used: -3.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.9354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4040 (weeks-months) Biowin4 (Primary Survey Model) : 3.4658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3204 Biowin6 (MITI Non-Linear Model): 0.1100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8640 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): 0.000693 Pa (5.2E-006 mm Hg) Log Koa (Koawin est ): 10.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00433 Octanol/air (Koa) model: 0.0242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.135 Mackay model : 0.257 Octanol/air (Koa) model: 0.659 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4433 E-12 cm3/molecule-sec Half-Life = 0.796 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.11E+005 Log Koc: 5.493 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.442 (BCF = 2.766e+004) log Kow used: 7.27 (estimated) Volatilization from Water: Henry LC: 4.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 236.7 hours (9.864 days) Half-Life from Model Lake : 2738 hours (114.1 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.203 19.1 1000 Water 2 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68 8.1e+003 0 Persistence Time: 3.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight