Try beta.chemspider
You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
- Charge
2-Ethyl-3-methyl-2-butenoate
C/C(C)=C(/CC)C([O-])=O
InChI=1S/C7H12O2/c1-4-6(5(2)3)7(8)9/h4H2,1-3H3,(H,8,9)/p-1
SUAWXOQFWMLUMR-UHFFFAOYSA-M
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.40 (Adapted Stein & Brown method) Melting Pt (deg C): 19.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.116 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1915 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3904.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-006 atm-m3/mole Group Method: 1.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.022E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -4.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.8620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5626 Biowin6 (MITI Non-Linear Model): 0.6101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8101 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): 14.4 Pa (0.108 mm Hg) Log Koa (Koawin est ): 6.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-007 Octanol/air (Koa) model: 1.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-006 Mackay model : 1.67E-005 Octanol/air (Koa) model: 8.93E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3933 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.16 Log Koc: 1.048 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 367.4 hours (15.31 days) Half-Life from Model Lake : 4103 hours (170.9 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0942 0.525 1000 Water 29.7 208 1000 Soil 70 416 1000 Sediment 0.161 1.87e+003 0 Persistence Time: 270 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight