Try beta.chemspider
N-[4-(2-Methyl-2-butanyl)cyclohexyl]-N'-[4-(2-methyl-2-propanyl)phenyl]ethanediamide
CCC(C)(C)C1CCC(CC1)NC(=O)C(=O)Nc2ccc(cc2)C(C)(C)C
InChI=1S/C23H36N2O2/c1-7-23(5,6)17-10-14-19(15-11-17)25-21(27)20(26)24-18-12-8-16(9-13-18)22(2,3)4/h8-9,12-13,17,19H,7,10-11,14-15H2,1-6H3,(H,24,26)(H,25,27)
RTWHJXODQHWHOE-UHFFFAOYSA-N
CSID:3445183, http://www.chemspider.com/Chemical-Structure.3445183.html (accessed 19:40, May 21, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.84 (Adapted Stein & Brown method) Melting Pt (deg C): 238.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-012 (Modified Grain method) Subcooled liquid VP: 1.09E-009 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): 0.008084 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.299E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -7.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6226 Biowin2 (Non-Linear Model) : 0.4145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8432 (months ) Biowin4 (Primary Survey Model) : 3.4142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1808 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2024 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 14.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 86.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.1236 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1924 Log Koc: 3.284 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 = 4.482 (BCF = 3.034e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 3.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.03E+006 hours (1.262E+005 days) Half-Life from Model Lake : 3.305E+007 hours (1.377E+006 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.0274 3.2 1000 Water 1.68 1.44e+003 1000 Soil 33.3 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight