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1-(4-sec-Butylphenyl)-3-cyclohexylurea
CCC(C)c1ccc(cc1)NC(=O)NC2CCCCC2
InChI=1S/C17H26N2O/c1-3-13(2)14-9-11-16(12-10-14)19-17(20)18-15-7-5-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H2,18,19,20)
IHHCYNCBOYLATG-UHFFFAOYSA-N
CSID:4238693, http://www.chemspider.com/Chemical-Structure.4238693.html (accessed 13:27, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.54 (Adapted Stein & Brown method) Melting Pt (deg C): 150.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-007 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 0.4309 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5205 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 : 2.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.271E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -7.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6716 Biowin2 (Non-Linear Model) : 0.4229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5179 (weeks-months) Biowin4 (Primary Survey Model) : 3.3833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3208 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): 0.000687 Pa (5.15E-006 mm Hg) Log Koa (Koawin est ): 12.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00437 Octanol/air (Koa) model: 0.708 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3018 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1788 Log Koc: 3.252 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 = 3.450 (BCF = 2816) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 2.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.663E+005 hours (1.943E+004 days) Half-Life from Model Lake : 5.087E+006 hours (2.12E+005 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0112 3.41 1000 Water 6.32 900 1000 Soil 61.1 1.8e+003 1000 Sediment 32.6 8.1e+003 0 Persistence Time: 2.47e+003 hr
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