- Double-bond stereo
Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoate
C/C(=C\C(=O)OC)/OP(=O)(OC)OC
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+
GEPDYQSQVLXLEU-AATRIKPKSA-N
CSID:4511751, http://www.chemspider.com/Chemical-Structure.4511751.html (accessed 10:05, Nov 28, 2023)
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) = -0.24 Log Kow (Exper. database match) = 0.13 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.73 (Adapted Stein & Brown method) Melting Pt (deg C): 28.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00354 (Modified Grain method) MP (exp database): 13.95 deg C BP (exp database): 99-103 @ 0.3 mm Hg deg C VP (exp database): 1.28E-04 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.533e+004 log Kow used: 0.13 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: SHAROM,MS ET AL. (1980A) Water Sol (Exper. database match) = 6e+005 mg/L ( deg C) Exper. Ref: BENYON,KI ET AL. (1973) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: SHAROM,MS ET AL. (1980A) Wat Sol (Exper. database match) = 600000.00 Exper. Ref: BENYON,KI ET AL. (1973) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-009 atm-m3/mole Group Method: Incomplete Exper Database: 6.39E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.122E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (exp database) Log Kaw used: -8.583 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1290 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9978 (weeks ) Biowin4 (Primary Survey Model) : 4.2187 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5516 Biowin6 (MITI Non-Linear Model): 0.4348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1431 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): 0.0171 Pa (0.000128 mm Hg) Log Koa (Koawin est ): 8.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000176 Octanol/air (Koa) model: 0.000127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00631 Mackay model : 0.0139 Octanol/air (Koa) model: 0.01 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3446 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 232 Log Koc: 2.366 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.13 (expkow database) Volatilization from Water: Henry LC: 6.39E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.372E+007 hours (5.716E+005 days) Half-Life from Model Lake : 1.496E+008 hours (6.235E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00149 5.47 1000 Water 38.3 360 1000 Soil 61.6 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 583 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight