1-(2-Methylcyclohexyl)-3-phenylurea
CC1CCCCC1NC(=O)Nc2ccccc2
InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)
JXVIIQLNUPXOII-UHFFFAOYSA-N
CSID:15300, http://www.chemspider.com/Chemical-Structure.15300.html (accessed 00:59, Apr 19, 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) = 3.86 Log Kow (Exper. database match) = 3.80 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.36 (Adapted Stein & Brown method) Melting Pt (deg C): 134.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-006 (Modified Grain method) MP (exp database): 135.5 deg C VP (exp database): 4.00E-09 mm Hg at 25 deg C Subcooled liquid VP: 4.95E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 16.81 log Kow used: 3.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 18 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.836 mg/L Wat Sol (Exper. database match) = 18.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: Incomplete Exper Database: 6.79E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.128E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (exp database) Log Kaw used: -8.557 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7650 Biowin2 (Non-Linear Model) : 0.8189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7078 (weeks-months) Biowin4 (Primary Survey Model) : 3.5174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1663 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0964 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): 6.6E-006 Pa (4.95E-008 mm Hg) Log Koa (Koawin est ): 12.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.455 Octanol/air (Koa) model: 0.558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4461 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 309.8 Log Koc: 2.491 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 = 2.226 (BCF = 168.3) log Kow used: 3.80 (expkow database) Volatilization from Water: Henry LC: 6.79E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.314E+007 hours (5.476E+005 days) Half-Life from Model Lake : 1.434E+008 hours (5.974E+006 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.000511 3.98 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.65 8.1e+003 0 Persistence Time: 1.86e+003 hr
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