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N-(1-Benzyl-3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-N~2~-methyl-N~2~-[(1-phenyl-1H-pyrazol-4-yl)methyl]glycinamide
Cc1c(n(c(c1C#N)NC(=O)CN(C)Cc2cnn(c2)c3ccccc3)Cc4ccccc4)C
InChI=1S/C27H28N6O/c1-20-21(2)32(17-22-10-6-4-7-11-22)27(25(20)14-28)30-26(34)19-31(3)16-23-15-29-33(18-23)24-12-8-5-9-13-24/h4-13,15,18H,16-17,19H2,1-3H3,(H,30,34)
CNKVXMAPCYYDNR-UHFFFAOYSA-N
CSID:10937018, http://www.chemspider.com/Chemical-Structure.10937018.html (accessed 18:11, May 16, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.35 (Adapted Stein & Brown method) Melting Pt (deg C): 291.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-015 (Modified Grain method) Subcooled liquid VP: 1.17E-012 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): 0.1942 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.925E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -19.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2095 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7020 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4008 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3272 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): 1.56E-010 Pa (1.17E-012 mm Hg) Log Koa (Koawin est ): 23.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+004 Octanol/air (Koa) model: 2.38E+011 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 = 283.6717 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.148 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 5.315E+005 Log Koc: 5.726 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 = 2.549 (BCF = 354.3) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 4.19E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.973E+018 hours (1.239E+017 days) Half-Life from Model Lake : 3.243E+019 hours (1.351E+018 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 1.13e-009 0.905 1000 Water 3.84 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.92 3.89e+004 0 Persistence Time: 8.3e+003 hr
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