1,3-Dicyclohexylurea
C1CCC(CC1)NC(=O)NC2CCCCC2
InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
ADFXKUOMJKEIND-UHFFFAOYSA-N
CSID:4126, http://www.chemspider.com/Chemical-Structure.4126.html (accessed 20:12, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
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): 359.76 (Adapted Stein & Brown method) Melting Pt (deg C): 120.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-006 (Modified Grain method) Subcooled liquid VP: 7.74E-005 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): 14.78 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 801.84 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 : 5.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -6.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6407 Biowin2 (Non-Linear Model) : 0.4559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7034 (weeks-months) Biowin4 (Primary Survey Model) : 3.5241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2669 Biowin6 (MITI Non-Linear Model): 0.1365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2851 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): 0.0103 Pa (7.74E-005 mm Hg) Log Koa (Koawin est ): 10.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000291 Octanol/air (Koa) model: 0.00859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0227 Octanol/air (Koa) model: 0.407 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1977 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.193 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.9 Log Koc: 2.228 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 = 2.315 (BCF = 206.6) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 5.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.509E+005 hours (6289 days) Half-Life from Model Lake : 1.647E+006 hours (6.861E+004 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 0.0363 6.39 1000 Water 11.9 900 1000 Soil 85.7 1.8e+003 1000 Sediment 2.33 8.1e+003 0 Persistence Time: 1.71e+003 hr
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