- Double-bond stereo
N-{(1Z)-1-(1,3-Diphenyl-1H-pyrazol-4-yl)-3-[(2-methoxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methylbenzamide
Cc1ccc(cc1)C(=O)N/C(=C\c2cn(nc2c3ccccc3)c4ccccc4)/C(=O)NCCOC
InChI=1S/C29H28N4O3/c1-21-13-15-23(16-14-21)28(34)31-26(29(35)30-17-18-36-2)19-24-20-33(25-11-7-4-8-12-25)32-27(24)22-9-5-3-6-10-22/h3-16,19-20H,17-18H2,1-2H3,(H,30,35)(H,31,34)/b26-19-
BMWRRDPJOSMDCZ-XHPQRKPJSA-N
CSID:4666624, http://www.chemspider.com/Chemical-Structure.4666624.html (accessed 22:49, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.98 (Adapted Stein & Brown method) Melting Pt (deg C): 331.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-018 (Modified Grain method) Subcooled liquid VP: 5.86E-015 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): 0.1904 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.609E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -18.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9025 Biowin2 (Non-Linear Model) : 0.9100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9893 (months ) Biowin4 (Primary Survey Model) : 3.4968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1927 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0249 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): 7.81E-013 Pa (5.86E-015 mm Hg) Log Koa (Koawin est ): 22.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84E+006 Octanol/air (Koa) model: 1.55E+010 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 = 86.2195 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.489 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 2.91E+005 Log Koc: 5.464 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 = 2.636 (BCF = 432.1) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 8.3E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.546E+017 hours (6.443E+015 days) Half-Life from Model Lake : 1.687E+018 hours (7.029E+016 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 1.59e-005 2.43 1000 Water 8.01 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 3.02e+003 hr
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