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- Double-bond stereo
(2E)-3-(3-Nitrophenyl)acryloyl chloride
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)Cl
InChI=1S/C9H6ClNO3/c10-9(12)5-4-7-2-1-3-8(6-7)11(13)14/h1-6H/b5-4+
ORIBWNWUGUWUKV-SNAWJCMRSA-N
CSID:9238890, http://www.chemspider.com/Chemical-Structure.9238890.html (accessed 14:42, May 11, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.59 (Adapted Stein & Brown method) Melting Pt (deg C): 98.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000141 (Modified Grain method) Subcooled liquid VP: 0.000723 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): 644.4 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.092E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -5.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3418 Biowin2 (Non-Linear Model) : 0.0755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5620 (weeks-months) Biowin4 (Primary Survey Model) : 3.4341 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0933 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): 0.0964 Pa (0.000723 mm Hg) Log Koa (Koawin est ): 7.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E-005 Octanol/air (Koa) model: 4.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00112 Mackay model : 0.00248 Octanol/air (Koa) model: 0.000323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9691 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.6291 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.1 Log Koc: 2.297 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 = 0.546 (BCF = 3.515) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 6.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.374E+004 hours (572.4 days) Half-Life from Model Lake : 1.5E+005 hours (6250 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.31 8.62 1000 Water 35.2 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.0959 8.1e+003 0 Persistence Time: 868 hr
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