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N-Cyclohexyl-2-{4-[(2,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazinecarboxamide
Cc1ccc(c(c1)C)NC(=O)CCC(=O)NNC(=O)NC2CCCCC2
InChI=1S/C19H28N4O3/c1-13-8-9-16(14(2)12-13)21-17(24)10-11-18(25)22-23-19(26)20-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,26)
YMYWAMHBKKDERB-UHFFFAOYSA-N
CSID:1654661, http://www.chemspider.com/Chemical-Structure.1654661.html (accessed 14:17, Jun 16, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.21 (Adapted Stein & Brown method) Melting Pt (deg C): 273.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-014 (Modified Grain method) Subcooled liquid VP: 1.12E-011 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): 95.29 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7482.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -18.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8954 Biowin2 (Non-Linear Model) : 0.8501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1987 (months ) Biowin4 (Primary Survey Model) : 3.3961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2891 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2703 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): 1.49E-009 Pa (1.12E-011 mm Hg) Log Koa (Koawin est ): 21.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+003 Octanol/air (Koa) model: 2.52E+008 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 = 50.9934 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.517 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1236 Log Koc: 3.092 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 = 0.878 (BCF = 7.544) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 2.67E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.163E+017 hours (1.735E+016 days) Half-Life from Model Lake : 4.542E+018 hours (1.892E+017 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 2.87e-009 5.04 1000 Water 22.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.94e+003 hr
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