Try beta.chemspider
Methyl 1,4-dimethyl-3-cyclohexene-1-carboxylate
CC1=CCC(CC1)(C)C(=O)OC
InChI=1S/C10H16O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h4H,5-7H2,1-3H3
PAXHLOIQWUFMQI-UHFFFAOYSA-N
CSID:91145, http://www.chemspider.com/Chemical-Structure.91145.html (accessed 12:26, Jul 22, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.98 (Adapted Stein & Brown method) Melting Pt (deg C): 12.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 74 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 613.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.521E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -1.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6577 Biowin2 (Non-Linear Model) : 0.9515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7555 (weeks ) Biowin4 (Primary Survey Model) : 3.6805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6896 Biowin6 (MITI Non-Linear Model): 0.7876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0014 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): 26.8 Pa (0.201 mm Hg) Log Koa (Koawin est ): 5.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-007 Octanol/air (Koa) model: 2.77E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-006 Mackay model : 8.96E-006 Octanol/air (Koa) model: 2.22E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1316 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.408 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191.8 Log Koc: 2.283 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.940 (BCF = 87.09) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 0.000583 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.626 hours Half-Life from Model Lake : 137.4 hours (5.725 days) Removal In Wastewater Treatment: Total removal: 28.61 percent Total biodegradation: 0.14 percent Total sludge adsorption: 10.29 percent Total to Air: 18.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0937 0.521 1000 Water 18.4 360 1000 Soil 80.7 720 1000 Sediment 0.71 3.24e+003 0 Persistence Time: 389 hr
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