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- Double-bond stereo
N'-{(E)-[2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-4-(4-morpholinylmethyl)benzohydrazide
Cc1ccccc1n2c(cc(c2C)/C=N/NC(=O)c3ccc(cc3)CN4CCOCC4)C
InChI=1S/C26H30N4O2/c1-19-6-4-5-7-25(19)30-20(2)16-24(21(30)3)17-27-28-26(31)23-10-8-22(9-11-23)18-29-12-14-32-15-13-29/h4-11,16-17H,12-15,18H2,1-3H3,(H,28,31)/b27-17+
VEHIEZGCDLMDHA-WPWMEQJKSA-N
CSID:4502258, http://www.chemspider.com/Chemical-Structure.4502258.html (accessed 00:20, May 10, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.42 (Adapted Stein & Brown method) Melting Pt (deg C): 267.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-014 (Modified Grain method) Subcooled liquid VP: 2.43E-011 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): 0.3193 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.279E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -18.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1540 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7597 (months ) Biowin4 (Primary Survey Model) : 2.7232 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4403 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9245 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): 3.24E-009 Pa (2.43E-011 mm Hg) Log Koa (Koawin est ): 22.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 926 Octanol/air (Koa) model: 1.12E+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 = 357.3532 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.550 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 : 1.1E+006 Log Koc: 6.041 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 = 2.718 (BCF = 522.9) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.264E+016 hours (3.443E+015 days) Half-Life from Model Lake : 9.016E+017 hours (3.757E+016 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 4.46e-009 0.718 1000 Water 7.8 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 6.7 1.3e+004 0 Persistence Time: 3.07e+003 hr
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