N'-(4-Ethylbenzoyl)-3,5-dimethyl-N-(2-methyl-2-propanyl)benzohydrazide
CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
QYPNKSZPJQQLRK-UHFFFAOYSA-N
CSID:82870, http://www.chemspider.com/Chemical-Structure.82870.html (accessed 02:11, Nov 29, 2023)
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) = 4.62 Log Kow (Exper. database match) = 4.25 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.04 (Adapted Stein & Brown method) Melting Pt (deg C): 225.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) MP (exp database): 191 deg C VP (exp database): 2.25E-08 mm Hg at 25 deg C Subcooled liquid VP: 9.86E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.405 log Kow used: 4.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.83 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.638 mg/L Wat Sol (Exper. database match) = 0.83 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 : 8.62E-011 atm-m3/mole Group Method: Incomplete Exper Database: 1.26E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.400E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (exp database) Log Kaw used: -6.288 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5598 Biowin2 (Non-Linear Model) : 0.1204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9836 (months ) Biowin4 (Primary Survey Model) : 2.9802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5555 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3498 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): 0.000131 Pa (9.86E-007 mm Hg) Log Koa (Koawin est ): 10.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 0.00847 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.452 Mackay model : 0.646 Octanol/air (Koa) model: 0.404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3930 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.962 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.464E+004 Log Koc: 4.540 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 = 2.572 (BCF = 373.7) log Kow used: 4.25 (expkow database) Volatilization from Water: Henry LC: 1.26E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.724E+004 hours (3635 days) Half-Life from Model Lake : 9.519E+005 hours (3.966E+004 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.127 7.92 1000 Water 11.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 6.1 1.3e+004 0 Persistence Time: 2.03e+003 hr
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