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- Double-bond stereo
N'-{(E)-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]methylene}-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=N/NC(=O)c2cc(n[nH]2)c3ccc(cc3)OC
InChI=1S/C26H32N4O3/c1-25(2,3)19-12-16(13-20(23(19)31)26(4,5)6)15-27-30-24(32)22-14-21(28-29-22)17-8-10-18(33-7)11-9-17/h8-15,31H,1-7H3,(H,28,29)(H,30,32)/b27-15+
UKVAGUKHPOJZLX-JFLMPSFJSA-N
CSID:20515537, http://www.chemspider.com/Chemical-Structure.20515537.html (accessed 13:25, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.17 (Adapted Stein & Brown method) Melting Pt (deg C): 292.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-017 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 0.2178 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -16.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4139 Biowin2 (Non-Linear Model) : 0.0253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7819 (months ) Biowin4 (Primary Survey Model) : 3.0105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1770 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7656 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): 7.13E-012 Pa (5.35E-014 mm Hg) Log Koa (Koawin est ): 21.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+005 Octanol/air (Koa) model: 8.83E+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 = 66.5943 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.927 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 : 1.004E+006 Log Koc: 6.002 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 = 2.839 (BCF = 690.2) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 1.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+015 hours (5.016E+013 days) Half-Life from Model Lake : 1.313E+016 hours (5.472E+014 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.000135 3.85 1000 Water 5.42 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 3.74e+003 hr
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