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- Double-bond stereo
Ethyl (2Z)-3-(1,3-benzodioxol-5-yl)-2-[(triphenylphosphoranylidene)amino]acrylate
O=C(OCC)C(\N=P(c1ccccc1)(c2ccccc2)c3ccccc3)=C\c4ccc5OCOc5c4
InChI=1S/C30H26NO4P/c1-2-33-30(32)27(20-23-18-19-28-29(21-23)35-22-34-28)31-36(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,2,22H2,1H3/b27-20-
POUAMGNHLMOMMQ-OOAXWGSJSA-N
CSID:9905463, http://www.chemspider.com/Chemical-Structure.9905463.html (accessed 13:12, Jul 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) = 6.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.37 (Adapted Stein & Brown method) Melting Pt (deg C): 259.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-013 (Modified Grain method) Subcooled liquid VP: 7.66E-011 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): 0.002722 log Kow used: 6.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.078E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.38 (KowWin est) Log Kaw used: -10.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3754 Biowin2 (Non-Linear Model) : 0.1963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2930 (weeks-months) Biowin4 (Primary Survey Model) : 3.3570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1978 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7512 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.02E-008 Pa (7.66E-011 mm Hg) Log Koa (Koawin est ): 16.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 294 Octanol/air (Koa) model: 8.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.2920 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.584E+005 Log Koc: 5.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.213 (BCF = 1.633e+004) log Kow used: 6.38 (estimated) Volatilization from Water: Henry LC: 1.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.947E+008 hours (3.311E+007 days) Half-Life from Model Lake : 8.669E+009 hours (3.612E+008 days) Removal In Wastewater Treatment: Total removal: 93.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 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 0.0138 0.957 1000 Water 2.82 900 1000 Soil 33.4 1.8e+003 1000 Sediment 63.8 8.1e+003 0 Persistence Time: 2.88e+003 hr
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