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- Double-bond stereo
N-{2-[(2E)-2-{[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoethyl}-N-(2-methoxy-5-methylphenyl)methanesulfonamide
Cc1ccc(c(c1)N(CC(=O)N/N=C/c2cc(n(c2C)c3cc(cc(c3)C)C)C)S(=O)(=O)C)OC
InChI=1S/C26H32N4O4S/c1-17-8-9-25(34-6)24(13-17)29(35(7,32)33)16-26(31)28-27-15-22-14-20(4)30(21(22)5)23-11-18(2)10-19(3)12-23/h8-15H,16H2,1-7H3,(H,28,31)/b27-15+
LWZDSKKIWYOQMA-JFLMPSFJSA-N
CSID:5268933, http://www.chemspider.com/Chemical-Structure.5268933.html (accessed 23:38, 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
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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.12 (Adapted Stein & Brown method) Melting Pt (deg C): 300.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-016 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 0.02466 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.347E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -15.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9164 Biowin2 (Non-Linear Model) : 0.7485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6693 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8657 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2648 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6128 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): 4.92E-011 Pa (3.69E-013 mm Hg) Log Koa (Koawin est ): 20.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+004 Octanol/air (Koa) model: 1.15E+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 = 216.5251 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 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 : 1.225E+006 Log Koc: 6.088 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 = 3.343 (BCF = 2205) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 9.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+014 hours (5.871E+012 days) Half-Life from Model Lake : 1.537E+015 hours (6.405E+013 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 6.69e-005 1.19 1000 Water 2.46 4.32e+003 1000 Soil 77.1 8.64e+003 1000 Sediment 20.5 3.89e+004 0 Persistence Time: 1.02e+004 hr
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