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1-Cyclohexyl-3-mesitylurea
Cc1cc(c(c(c1)C)NC(=O)NC2CCCCC2)C
InChI=1S/C16H24N2O/c1-11-9-12(2)15(13(3)10-11)18-16(19)17-14-7-5-4-6-8-14/h9-10,14H,4-8H2,1-3H3,(H2,17,18,19)
OLEADCQARHXJFV-UHFFFAOYSA-N
CSID:271049, http://www.chemspider.com/Chemical-Structure.271049.html (accessed 15:15, Apr 26, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.92 (Adapted Stein & Brown method) Melting Pt (deg C): 154.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-007 (Modified Grain method) Subcooled liquid VP: 6.67E-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): 0.9427 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.167E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -7.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7876 Biowin2 (Non-Linear Model) : 0.7393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3992 (weeks-months) Biowin4 (Primary Survey Model) : 3.2665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.0586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0307 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): 0.000889 Pa (6.67E-006 mm Hg) Log Koa (Koawin est ): 12.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00337 Octanol/air (Koa) model: 0.668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.213 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3424 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 829.5 Log Koc: 2.919 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 = 3.215 (BCF = 1639) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.748E+005 hours (3.645E+004 days) Half-Life from Model Lake : 9.543E+006 hours (3.976E+005 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00682 3.32 1000 Water 7.95 900 1000 Soil 70.4 1.8e+003 1000 Sediment 21.6 8.1e+003 0 Persistence Time: 2.22e+003 hr
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