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- Double-bond stereo
N'-{(E)-[1-(2,3-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-hydroxy-2,2-diphenylacetohydrazide
O=C(N\N=C\c2c(n(c1c(c(ccc1)C)C)c(c2)C)C)C(O)(c3ccccc3)c4ccccc4
InChI=1S/C29H29N3O2/c1-20-12-11-17-27(22(20)3)32-21(2)18-24(23(32)4)19-30-31-28(33)29(34,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-19,34H,1-4H3,(H,31,33)/b30-19+
CDDMEVTYAGYOSM-NDZAJKAJSA-N
CSID:7912038, http://www.chemspider.com/Chemical-Structure.7912038.html (accessed 05:18, Jun 1, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.62 (Adapted Stein & Brown method) Melting Pt (deg C): 284.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-018 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 0.02602 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07824 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 : 2.23E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.929E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -15.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8235 Biowin2 (Non-Linear Model) : 0.6856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2925 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8518 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): 3.88E-013 Pa (2.91E-015 mm Hg) Log Koa (Koawin est ): 20.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+006 Octanol/air (Koa) model: 9.77E+007 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 = 208.1240 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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 : 9.518E+006 Log Koc: 6.979 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 = 3.581 (BCF = 3810) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 2.23E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.579E+013 hours (2.325E+012 days) Half-Life from Model Lake : 6.086E+014 hours (2.536E+013 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00513 1.23 1000 Water 2.35 4.32e+003 1000 Soil 61.4 8.64e+003 1000 Sediment 36.3 3.89e+004 0 Persistence Time: 8.36e+003 hr
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