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- Double-bond stereo
N'-[(E)-{1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene]-2-hydroxy-2,2-diphenylacetohydrazide
Cc1cc(c(n1c2ccc(cc2)N(C)C)C)/C=N/NC(=O)C(c3ccccc3)(c4ccccc4)O
InChI=1S/C29H30N4O2/c1-21-19-23(22(2)33(21)27-17-15-26(16-18-27)32(3)4)20-30-31-28(34)29(35,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,35H,1-4H3,(H,31,34)/b30-20+
FFCUFYXBMKLGET-TWKHWXDSSA-N
CSID:5271525, http://www.chemspider.com/Chemical-Structure.5271525.html (accessed 06:28, May 6, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.91 (Adapted Stein & Brown method) Melting Pt (deg C): 289.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-018 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.1269 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.063E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -16.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5017 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5955 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6058 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4959 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4377 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): 1.69E-013 Pa (1.27E-015 mm Hg) Log Koa (Koawin est ): 21.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+007 Octanol/air (Koa) model: 9.02E+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 = 210.3816 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 1.622E+006 Log Koc: 6.210 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 = 2.875 (BCF = 749.7) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 2.91E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.346E+015 hours (1.811E+014 days) Half-Life from Model Lake : 4.741E+016 hours (1.975E+015 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.000634 1.22 1000 Water 3.53 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.51 3.89e+004 0 Persistence Time: 8.42e+003 hr
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