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1-[Cyclohexyl(6-ethoxy-2-naphthyl)methyl]urea
CCOc1ccc2cc(ccc2c1)C(C3CCCCC3)NC(=O)N
InChI=1S/C20H26N2O2/c1-2-24-18-11-10-15-12-17(9-8-16(15)13-18)19(22-20(21)23)14-6-4-3-5-7-14/h8-14,19H,2-7H2,1H3,(H3,21,22,23)
CFEIUVPFPXEVTR-UHFFFAOYSA-N
CSID:3470711, http://www.chemspider.com/Chemical-Structure.3470711.html (accessed 15:29, May 23, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.50 (Adapted Stein & Brown method) Melting Pt (deg C): 204.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-010 (Modified Grain method) Subcooled liquid VP: 7.16E-008 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): 0.4145 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51967 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 : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.254E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7240 Biowin2 (Non-Linear Model) : 0.6506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4197 (weeks-months) Biowin4 (Primary Survey Model) : 3.4539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1367 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1396 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): 9.55E-006 Pa (7.16E-008 mm Hg) Log Koa (Koawin est ): 15.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 561 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.3581 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.376E+005 Log Koc: 5.139 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 = 3.191 (BCF = 1553) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.815E+008 hours (3.673E+007 days) Half-Life from Model Lake : 9.617E+009 hours (4.007E+008 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.000127 1.82 1000 Water 7.9 900 1000 Soil 72 1.8e+003 1000 Sediment 20.1 8.1e+003 0 Persistence Time: 2.28e+003 hr
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