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- Double-bond stereo
N-{2-[(2E)-2-{[1-(3-Chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoethyl}-4-(4-methoxyphenyl)butanamide
Cc1cc(c(n1c2cccc(c2C)Cl)C)/C=N/NC(=O)CNC(=O)CCCc3ccc(cc3)OC
InChI=1S/C27H31ClN4O3/c1-18-15-22(20(3)32(18)25-9-6-8-24(28)19(25)2)16-30-31-27(34)17-29-26(33)10-5-7-21-11-13-23(35-4)14-12-21/h6,8-9,11-16H,5,7,10,17H2,1-4H3,(H,29,33)(H,31,34)/b30-16+
ODXYRKIITXOYQZ-OKCVXOCRSA-N
CSID:5267882, http://www.chemspider.com/Chemical-Structure.5267882.html (accessed 07:15, Jul 8, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.18 (Adapted Stein & Brown method) Melting Pt (deg C): 315.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-017 (Modified Grain method) Subcooled liquid VP: 4.8E-014 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): 0.009296 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.822E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -16.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8902 Biowin2 (Non-Linear Model) : 0.7706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4869 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9766 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1592 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9251 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): 6.4E-012 Pa (4.8E-014 mm Hg) Log Koa (Koawin est ): 22.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+005 Octanol/air (Koa) model: 2.64E+009 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 = 223.5405 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs 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 : 1.458E+007 Log Koc: 7.164 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 = 3.735 (BCF = 5429) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 1.31E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.944E+014 hours (4.143E+013 days) Half-Life from Model Lake : 1.085E+016 hours (4.52E+014 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 6.77e-005 1.15 1000 Water 1.53 4.32e+003 1000 Soil 64.8 8.64e+003 1000 Sediment 33.6 3.89e+004 0 Persistence Time: 1.21e+004 hr
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