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- Double-bond stereo
(2E)-N-(2-Chlorophenyl)-2-cyano-3-[4-(1-pyrrolidinyl)phenyl]acrylamide
c1ccc(c(c1)NC(=O)/C(=C/c2ccc(cc2)N3CCCC3)/C#N)Cl
InChI=1S/C20H18ClN3O/c21-18-5-1-2-6-19(18)23-20(25)16(14-22)13-15-7-9-17(10-8-15)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12H2,(H,23,25)/b16-13+
UHEGGGYAPREPID-DTQAZKPQSA-N
CSID:4756436, http://www.chemspider.com/Chemical-Structure.4756436.html (accessed 01:23, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.40 (Adapted Stein & Brown method) Melting Pt (deg C): 234.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-011 (Modified Grain method) Subcooled liquid VP: 1.8E-009 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): 0.4529 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -12.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7095 Biowin2 (Non-Linear Model) : 0.7520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8237 (months ) Biowin4 (Primary Survey Model) : 3.0270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0641 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5259 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 17.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 6.7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.5899 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.427E+004 Log Koc: 4.535 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 = 2.780 (BCF = 602.9) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.698E+011 hours (1.541E+010 days) Half-Life from Model Lake : 4.034E+012 hours (1.681E+011 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 1e-005 1.5 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
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