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3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanehydrazide
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CCC(=O)NN
InChI=1S/C17H28N2O2/c1-16(2,3)12-9-11(7-8-14(20)19-18)10-13(15(12)21)17(4,5)6/h9-10,21H,7-8,18H2,1-6H3,(H,19,20)
KMWIPXLIKIAZMT-UHFFFAOYSA-N
CSID:58395, http://www.chemspider.com/Chemical-Structure.58395.html (accessed 13:28, Jun 29, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.78 (Adapted Stein & Brown method) Melting Pt (deg C): 190.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-009 (Modified Grain method) Subcooled liquid VP: 6.86E-008 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): 102.9 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.711E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -12.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4109 Biowin2 (Non-Linear Model) : 0.0429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1102 (months ) Biowin4 (Primary Survey Model) : 3.0901 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3187 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5157 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): 9.15E-006 Pa (6.86E-008 mm Hg) Log Koa (Koawin est ): 16.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 2.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3376 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.695 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.985E+004 Log Koc: 4.844 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 = 1.285 (BCF = 19.28) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.885E+011 hours (1.202E+010 days) Half-Life from Model Lake : 3.148E+012 hours (1.311E+011 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 3.02e-007 9.39 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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