1-{5-Chloro-2-[(3-methyl-3-oxetanyl)methoxy]phenyl}-3-(5-cyano-2-pyrazinyl)urea
CC1(COC1)COC2=C(C=C(C=C2)Cl)NC(=O)NC3=NC=C(N=C3)C#N
InChI=1S/C17H16ClN5O3/c1-17(8-25-9-17)10-26-14-3-2-11(18)4-13(14)22-16(24)23-15-7-20-12(5-19)6-21-15/h2-4,6-7H,8-10H2,1H3,(H2,21,22,23,24)
PCXWBHWJIHAPAY-UHFFFAOYSA-N
CSID:9581070, http://www.chemspider.com/Chemical-Structure.9581070.html (accessed 05:18, Mar 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.57 (Adapted Stein & Brown method) Melting Pt (deg C): 229.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method) Subcooled liquid VP: 3.22E-009 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): 1.919 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.082 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 : 3.87E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.203E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -17.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2948 Biowin2 (Non-Linear Model) : 0.0708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8052 (months ) Biowin4 (Primary Survey Model) : 2.9918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0726 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7504 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): 4.29E-007 Pa (3.22E-009 mm Hg) Log Koa (Koawin est ): 21.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99 Octanol/air (Koa) model: 6.62E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9453 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.383 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.34 Log Koc: 1.961 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 = 2.094 (BCF = 124.3) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.87E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.925E+016 hours (1.219E+015 days) Half-Life from Model Lake : 3.191E+017 hours (1.33E+016 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 7.77e-011 6.77 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
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