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- Double-bond stereo
(3E)-2-Ammonio-5-(diethoxyphosphoryl)-3-pentenoate
O=P(OCC)(OCC)C/C=C/C(C([O-])=O)[NH3+]
InChI=1S/C9H18NO5P/c1-3-14-16(13,15-4-2)7-5-6-8(10)9(11)12/h5-6,8H,3-4,7,10H2,1-2H3,(H,11,12)/b6-5+
IWEWYMILZSZPNG-AATRIKPKSA-N
CSID:9405515, http://www.chemspider.com/Chemical-Structure.9405515.html (accessed 15:04, Jun 14, 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) = -2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.02 (Adapted Stein & Brown method) Melting Pt (deg C): 293.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method) Subcooled liquid VP: 3.48E-007 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): 3.697e+004 log Kow used: -2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8316e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Esters (phosphate)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.246E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.66 (KowWin est) Log Kaw used: -11.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8545 Biowin2 (Non-Linear Model) : 0.7675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0330 (weeks ) Biowin4 (Primary Survey Model) : 3.9141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2900 Biowin6 (MITI Non-Linear Model): 0.0696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8061 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): 4.64E-005 Pa (3.48E-007 mm Hg) Log Koa (Koawin est ): 8.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0647 Octanol/air (Koa) model: 0.00019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.7 Mackay model : 0.838 Octanol/air (Koa) model: 0.015 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.0141 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 138.6141 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.926 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 769.1 Log Koc: 2.886 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: -2.66 (estimated) Volatilization from Water: Henry LC: 6.91E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.343E+010 hours (5.596E+008 days) Half-Life from Model Lake : 1.465E+011 hours (6.104E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.06e-005 1.02 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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