Try beta.chemspider
- Double-bond stereo
(2E)-N-(3,4-Dichlorobenzyl)-3-(2-thienyl)acrylamide
c1cc(sc1)/C=C/C(=O)NCc2ccc(c(c2)Cl)Cl
InChI=1S/C14H11Cl2NOS/c15-12-5-3-10(8-13(12)16)9-17-14(18)6-4-11-2-1-7-19-11/h1-8H,9H2,(H,17,18)/b6-4+
UTAADHUJDRYELE-GQCTYLIASA-N
CSID:783944, http://www.chemspider.com/Chemical-Structure.783944.html (accessed 18:49, Jul 6, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.99 (Adapted Stein & Brown method) Melting Pt (deg C): 193.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-009 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 3.252 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.887E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -9.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4442 Biowin2 (Non-Linear Model) : 0.0593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0418 (months ) Biowin4 (Primary Survey Model) : 3.2720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0717 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2633 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): 3.69E-005 Pa (2.77E-007 mm Hg) Log Koa (Koawin est ): 13.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0812 Octanol/air (Koa) model: 5.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.746 Mackay model : 0.867 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0242 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 41.6842 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.289 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.079 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): 0.806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.566E+004 Log Koc: 4.552 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 = 2.461 (BCF = 288.8) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.39E+007 hours (3.079E+006 days) Half-Life from Model Lake : 8.061E+008 hours (3.359E+007 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.000331 5.26 1000 Water 8.37 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight