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- Double-bond stereo
(3E)-2-Oxo-3-pentenenitrile
C/C=C/C(=O)C#N
InChI=1S/C5H5NO/c1-2-3-5(7)4-6/h2-3H,1H3/b3-2+
QUQMVLVTMRZEML-NSCUHMNNSA-N
CSID:558371, http://www.chemspider.com/Chemical-Structure.558371.html (accessed 15:45, Jul 27, 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) = -0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 191.20 (Adapted Stein & Brown method) Melting Pt (deg C): -9.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.558 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.347e+005 log Kow used: -0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2406e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.975E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.65 (KowWin est) Log Kaw used: -3.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7023 Biowin2 (Non-Linear Model) : 0.8400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9890 (weeks ) Biowin4 (Primary Survey Model) : 3.7105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4420 Biowin6 (MITI Non-Linear Model): 0.4642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6095 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): 67.9 Pa (0.509 mm Hg) Log Koa (Koawin est ): 2.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.42E-008 Octanol/air (Koa) model: 1.48E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.6E-006 Mackay model : 3.54E-006 Octanol/air (Koa) model: 1.18E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8760 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.5360 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.57E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.885 Log Koc: 0.460 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: -0.65 (estimated) Volatilization from Water: Henry LC: 9.1E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 63.74 hours (2.656 days) Half-Life from Model Lake : 777.1 hours (32.38 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.55 10.2 1000 Water 48.3 360 1000 Soil 50.1 720 1000 Sediment 0.0885 3.24e+003 0 Persistence Time: 322 hr
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