Try beta.chemspider
- Double-bond stereo
Ethyl (2E)-3-[(dibutoxyphosphoryl)oxy]-2-butenoate
CCCCOP(=O)(OCCCC)O/C(=C/C(=O)OCC)/C
InChI=1S/C14H27O6P/c1-5-8-10-18-21(16,19-11-9-6-2)20-13(4)12-14(15)17-7-3/h12H,5-11H2,1-4H3/b13-12+
UJPLAEVXBYEKBE-OUKQBFOZSA-N
CSID:4871406, http://www.chemspider.com/Chemical-Structure.4871406.html (accessed 05:18, Apr 28, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.84 (Adapted Stein & Brown method) Melting Pt (deg C): 82.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-006 (Modified Grain method) Subcooled liquid VP: 2.85E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 16.78 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 486.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.014E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -5.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2991 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3775 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6151 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6054 Biowin6 (MITI Non-Linear Model): 0.4774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6896 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): 0.0038 Pa (2.85E-005 mm Hg) Log Koa (Koawin est ): 9.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000789 Octanol/air (Koa) model: 0.000337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0277 Mackay model : 0.0594 Octanol/air (Koa) model: 0.0262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7726 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 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): 0.0436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.685E+004 Log Koc: 4.226 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.984 (BCF = 9.64) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.715E+004 hours (1548 days) Half-Life from Model Lake : 4.054E+005 hours (1.689E+004 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.29 2.69 1000 Water 24.6 208 1000 Soil 74.7 416 1000 Sediment 0.433 1.87e+003 0 Persistence Time: 324 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight