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N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide
CC(C)(C)N(C(=O)c1ccccc1)NC(=O)c2ccc(cc2)Cl
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
CNKHSLKYRMDDNQ-UHFFFAOYSA-N
CSID:102925, http://www.chemspider.com/Chemical-Structure.102925.html (accessed 22:57, May 2, 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) = 3.13 Log Kow (Exper. database match) = 3.42 Exper. Ref: Oikawa,N et al. (1994) Log Kow (Exper. database match) = 3.22 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.33 (Adapted Stein & Brown method) Melting Pt (deg C): 212.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-010 (Modified Grain method) MP (exp database): > 200 deg C Subcooled liquid VP: 2.85E-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): 14.37 log Kow used: 3.22 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 12 mg/L ( deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.548 mg/L Wat Sol (Exper. database match) = 12.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.754E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (exp database) Log Kaw used: -8.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3518 Biowin2 (Non-Linear Model) : 0.0259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0714 (months ) Biowin4 (Primary Survey Model) : 3.0566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4960 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7798 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): 3.8E-006 Pa (2.85E-008 mm Hg) Log Koa (Koawin est ): 12.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.789 Octanol/air (Koa) model: 0.279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0297 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.341 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6834 Log Koc: 3.835 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 = 1.779 (BCF = 60.17) log Kow used: 3.22 (expkow database) Volatilization from Water: Henry LC: 3.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.975E+007 hours (1.239E+006 days) Half-Life from Model Lake : 3.245E+008 hours (1.352E+007 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.00756 10.7 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.427 1.3e+004 0 Persistence Time: 2.7e+003 hr
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