Try beta.chemspider
Methyl 1-[(cyclohexylcarbamoyl)amino]cyclohexanecarboxylate
COC(=O)C1(CCCCC1)NC(=O)NC2CCCCC2
InChI=1S/C15H26N2O3/c1-20-13(18)15(10-6-3-7-11-15)17-14(19)16-12-8-4-2-5-9-12/h12H,2-11H2,1H3,(H2,16,17,19)
PUIKMYRVYUSFEH-UHFFFAOYSA-N
CSID:825578, http://www.chemspider.com/Chemical-Structure.825578.html (accessed 09:15, Apr 25, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.02 (Adapted Stein & Brown method) Melting Pt (deg C): 153.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-007 (Modified Grain method) Subcooled liquid VP: 7.02E-006 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): 6.99 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1620.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.829E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -7.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6034 Biowin2 (Non-Linear Model) : 0.7950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5032 (weeks-months) Biowin4 (Primary Survey Model) : 3.5158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4935 Biowin6 (MITI Non-Linear Model): 0.3714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5666 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): 0.000936 Pa (7.02E-006 mm Hg) Log Koa (Koawin est ): 11.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00321 Octanol/air (Koa) model: 0.181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.104 Mackay model : 0.204 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3817 E-12 cm3/molecule-sec Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.522 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 76.75 Log Koc: 1.885 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.317 (BCF = 207.7) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.565E+006 hours (1.485E+005 days) Half-Life from Model Lake : 3.889E+007 hours (1.62E+006 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.00227 9.05 1000 Water 11.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight