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- Double-bond stereo
(2E)-3-(Dimethylamino)acrylonitrile
CN(C)/C=C/C#N
InChI=1S/C5H8N2/c1-7(2)5-3-4-6/h3,5H,1-2H3/b5-3+
ZKKBIZXAEDFPNL-HWKANZROSA-N
CSID:4482252, http://www.chemspider.com/Chemical-Structure.4482252.html (accessed 06:50, Jun 17, 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) = -0.66 Log Kow (Exper. database match) = 0.47 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.83 (Adapted Stein & Brown method) Melting Pt (deg C): -24.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5 (Mean VP of Antoine & Grain methods) BP (exp database): 76-80 @ 0.3 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.634e+005 log Kow used: 0.47 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.203E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (exp database) Log Kaw used: -5.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8035 Biowin2 (Non-Linear Model) : 0.9831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6495 (weeks-months) Biowin4 (Primary Survey Model) : 3.3558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4262 Biowin6 (MITI Non-Linear Model): 0.3188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5450 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): 181 Pa (1.36 mm Hg) Log Koa (Koawin est ): 5.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-008 Octanol/air (Koa) model: 1.24E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-007 Mackay model : 1.32E-006 Octanol/air (Koa) model: 9.91E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.9440 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.6736 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.736 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.004375 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec [Trans-] Half-Life = 261.943 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 130.971 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.51 Log Koc: 1.267 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: 0.47 (expkow database) Volatilization from Water: Henry LC: 1.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4015 hours (167.3 days) Half-Life from Model Lake : 4.389E+004 hours (1829 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.267 3.47 1000 Water 52.1 900 1000 Soil 47.6 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 601 hr
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