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1-Cyclohexyl-3-(1H-1,2,4-triazol-5-yl)urea
c1nc([nH]n1)NC(=O)NC2CCCCC2
InChI=1S/C9H15N5O/c15-9(13-8-10-6-11-14-8)12-7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,10,11,12,13,14,15)
CDWOFAUONBAWNG-UHFFFAOYSA-N
CSID:2741047, http://www.chemspider.com/Chemical-Structure.2741047.html (accessed 07:30, Apr 29, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.89 (Adapted Stein & Brown method) Melting Pt (deg C): 172.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 940.3 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79321 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 : 2.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.104E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -11.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6479 Biowin2 (Non-Linear Model) : 0.5093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7367 (weeks-months) Biowin4 (Primary Survey Model) : 3.5458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2089 Biowin6 (MITI Non-Linear Model): 0.0877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1800 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): 0.00048 Pa (3.6E-006 mm Hg) Log Koa (Koawin est ): 12.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00625 Octanol/air (Koa) model: 2.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.184 Mackay model : 0.333 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2866 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 101.6 Log Koc: 2.007 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 = 0.761 (BCF = 5.764) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 2.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.715E+009 hours (1.548E+008 days) Half-Life from Model Lake : 4.052E+010 hours (1.688E+009 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 2.94e-006 11.5 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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