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- Double-bond stereo
(2E)-3-(1-Benzyl-3-phenyl-1H-pyrazol-4-yl)-2-cyano-N-(4-ethylphenyl)acrylamide
N#C/C(C(=O)Nc1ccc(cc1)CC)=C\c2c(nn(c2)Cc3ccccc3)c4ccccc4
InChI=1S/C28H24N4O/c1-2-21-13-15-26(16-14-21)30-28(33)24(18-29)17-25-20-32(19-22-9-5-3-6-10-22)31-27(25)23-11-7-4-8-12-23/h3-17,20H,2,19H2,1H3,(H,30,33)/b24-17+
ZXIXSISZPSLZRV-JJIBRWJFSA-N
CSID:4818607, http://www.chemspider.com/Chemical-Structure.4818607.html (accessed 22:40, Jun 15, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.60 (Adapted Stein & Brown method) Melting Pt (deg C): 293.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-016 (Modified Grain method) Subcooled liquid VP: 8.46E-013 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): 0.00285 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023695 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 : 4.31E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.731E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -14.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3696 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0759 (months ) Biowin4 (Primary Survey Model) : 3.3052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3579 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0091 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): 1.13E-010 Pa (8.46E-013 mm Hg) Log Koa (Koawin est ): 21.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+004 Octanol/air (Koa) model: 4.51E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2842 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.68E+005 Log Koc: 5.939 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 = 4.316 (BCF = 2.071e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 4.31E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.825E+013 hours (1.177E+012 days) Half-Life from Model Lake : 3.082E+014 hours (1.284E+013 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.000228 2.78 1000 Water 1.59 1.44e+003 1000 Soil 44.9 2.88e+003 1000 Sediment 53.5 1.3e+004 0 Persistence Time: 5.83e+003 hr
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