Try beta.chemspider
- Double-bond stereo
Methyl (2E)-2-butenoate
C/C=C/C(=O)OC
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
MCVVUJPXSBQTRZ-ONEGZZNKSA-N
CSID:553692, http://www.chemspider.com/Chemical-Structure.553692.html (accessed 15:15, May 21, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 109.64 (Adapted Stein & Brown method) Melting Pt (deg C): -69.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods) MP (exp database): -42 deg C BP (exp database): 118 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.241e+004 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-004 atm-m3/mole Group Method: 4.55E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.815E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -2.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8741 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1181 (weeks ) Biowin4 (Primary Survey Model) : 3.9323 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7712 Biowin6 (MITI Non-Linear Model): 0.8982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7017 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): 2.13E+003 Pa (16 mm Hg) Log Koa (Koawin est ): 3.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-009 Octanol/air (Koa) model: 5.71E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.08E-008 Mackay model : 1.12E-007 Octanol/air (Koa) model: 4.57E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0936 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.7536 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 8.16E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.85 Log Koc: 1.074 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.178 (BCF = 1.507) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.9 hours Half-Life from Model Lake : 235.5 hours (9.812 days) Removal In Wastewater Treatment: Total removal: 4.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 2.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.01 10.1 1000 Water 43.6 360 1000 Soil 54.3 720 1000 Sediment 0.0901 3.24e+003 0 Persistence Time: 296 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight