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- Double-bond stereo
(2Z)-2-Cyano-N-(2-furylmethyl)-3-[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
Cc1cc(ccc1OC(C)C)c2c(cn(n2)c3ccccc3)/C=C(/C#N)\C(=O)NCc4ccco4
InChI=1S/C28H26N4O3/c1-19(2)35-26-12-11-21(14-20(26)3)27-23(18-32(31-27)24-8-5-4-6-9-24)15-22(16-29)28(33)30-17-25-10-7-13-34-25/h4-15,18-19H,17H2,1-3H3,(H,30,33)/b22-15-
CPYZOZNVDDNGHR-JCMHNJIXSA-N
CSID:1262160, http://www.chemspider.com/Chemical-Structure.1262160.html (accessed 02:42, Apr 25, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.75 (Adapted Stein & Brown method) Melting Pt (deg C): 300.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-016 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 0.007036 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46417 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 : 2.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.425E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -19.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3573 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9206 (months ) Biowin4 (Primary Survey Model) : 3.3283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2416 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2584 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): 4.45E-011 Pa (3.34E-013 mm Hg) Log Koa (Koawin est ): 24.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E+004 Octanol/air (Koa) model: 1.66E+012 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 = 173.5355 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.740 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 2.316E+006 Log Koc: 6.365 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 = 3.769 (BCF = 5870) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 2.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.522E+017 hours (2.301E+016 days) Half-Life from Model Lake : 6.024E+018 hours (2.51E+017 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 3.89e-008 1.47 1000 Water 2.95 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 43.1 1.3e+004 0 Persistence Time: 4.87e+003 hr
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