1-Cyclohexyl-3-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}urea
CN1CCN(CC1)C(=O)c2ccccc2NC(=O)NC3CCCCC3
InChI=1S/C19H28N4O2/c1-22-11-13-23(14-12-22)18(24)16-9-5-6-10-17(16)21-19(25)20-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H2,20,21,25)
AAUQHXZZSVAPDF-UHFFFAOYSA-N
CSID:4125114, http://www.chemspider.com/Chemical-Structure.4125114.html (accessed 11:57, Jun 3, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.49 (Adapted Stein & Brown method) Melting Pt (deg C): 219.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 61.88 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3007.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.746E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -16.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5884 Biowin2 (Non-Linear Model) : 0.1956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1289 (months ) Biowin4 (Primary Survey Model) : 3.2682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0476 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3086 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 19.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 3.12E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.0386 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 538.9 Log Koc: 2.731 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 = 1.134 (BCF = 13.61) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 4.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.352E+015 hours (9.8E+013 days) Half-Life from Model Lake : 2.566E+016 hours (1.069E+015 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 3.25e-010 1.49 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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