Try beta.chemspider
N'-{[3,5-Bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl}-4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzohydrazide
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)NNC=C2C=C(C(=O)C(=C2)C(C)(C)C)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/h13-17,31,34H,1-12H3,(H,32,35)
CZADJOGTTHJFEL-UHFFFAOYSA-N
CSID:4785679, http://www.chemspider.com/Chemical-Structure.4785679.html (accessed 01:00, 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) = 7.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.23 (Adapted Stein & Brown method) Melting Pt (deg C): 266.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-015 (Modified Grain method) Subcooled liquid VP: 2.14E-012 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): 0.001096 log Kow used: 7.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.776E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.63 (KowWin est) Log Kaw used: -14.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0944 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3223 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5579 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5985 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1783 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): 2.85E-010 Pa (2.14E-012 mm Hg) Log Koa (Koawin est ): 22.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 5.47E+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 = 138.6949 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 2.319E+006 Log Koc: 6.365 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 = 3.493 (BCF = 3111) log Kow used: 7.63 (estimated) Volatilization from Water: Henry LC: 4.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.743E+013 hours (1.143E+012 days) Half-Life from Model Lake : 2.992E+014 hours (1.247E+013 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 3.26e-005 1.74 1000 Water 0.604 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.6 3.89e+004 0 Persistence Time: 1.49e+004 hr
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