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- Double-bond stereo
4-Hydroxy-N'-{(E)-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]methylene}-3,5-bis(2-methyl-2-propanyl)benzohydrazide
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=N/NC(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
InChI=1S/C30H44N2O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)17-31-32-26(35)19-15-22(29(7,8)9)25(34)23(16-19)30(10,11)12/h13-17,33-34H,1-12H3,(H,32,35)/b31-17+
JCMSLAUQJMAROW-KBVAKVRCSA-N
CSID:18299429, http://www.chemspider.com/Chemical-Structure.18299429.html (accessed 00:33, Jul 7, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.82 (Adapted Stein & Brown method) Melting Pt (deg C): 266.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-016 (Modified Grain method) Subcooled liquid VP: 2E-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): 0.0008558 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.289E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -14.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0146 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4012 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6198 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2910 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6429 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): 2.67E-011 Pa (2E-013 mm Hg) Log Koa (Koawin est ): 21.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 1.5E+009 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 = 27.9311 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.595 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 : 5.46E+007 Log Koc: 7.737 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 = 3.320 (BCF = 2091) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 2.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.581E+012 hours (2.325E+011 days) Half-Life from Model Lake : 6.089E+013 hours (2.537E+012 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00162 9.19 1000 Water 0.606 4.32e+003 1000 Soil 52.2 8.64e+003 1000 Sediment 47.2 3.89e+004 0 Persistence Time: 1.47e+004 hr
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