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- Double-bond stereo
(2Z)-3-Phenyl-2-buten-1-yl acetate
CC(=O)OC\C=C(\C)c1ccccc1
InChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/b10-8-
NVIVTRAAPVVZKY-NTMALXAHSA-N
CSID:19972781, http://www.chemspider.com/Chemical-Structure.19972781.html (accessed 05:56, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.66 (Adapted Stein & Brown method) Melting Pt (deg C): 22.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00941 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 61.75 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.815E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -3.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9592 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9410 (weeks ) Biowin4 (Primary Survey Model) : 3.8071 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5874 Biowin6 (MITI Non-Linear Model): 0.6404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5423 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): 1.28 Pa (0.00963 mm Hg) Log Koa (Koawin est ): 6.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E-006 Octanol/air (Koa) model: 9.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.44E-005 Mackay model : 0.000187 Octanol/air (Koa) model: 7.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.4057 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.420 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 752 Log Koc: 2.876 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.914 (BCF = 82.12) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.62E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 51.26 hours (2.136 days) Half-Life from Model Lake : 674.8 hours (28.12 days) Removal In Wastewater Treatment: Total removal: 11.71 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.74 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0311 0.28 1000 Water 24 360 1000 Soil 75.1 720 1000 Sediment 0.87 3.24e+003 0 Persistence Time: 454 hr
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