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3-{3-Chloro-4-[5-(2-methyl-2-propanyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl]phenyl}-1,1-dimethylurea
CC(C)(C)c1nn(c(=O)o1)c2ccc(cc2Cl)NC(=O)N(C)C
InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)
DHWRNDJOGMTCPB-UHFFFAOYSA-N
CSID:82721, http://www.chemspider.com/Chemical-Structure.82721.html (accessed 00:19, Jul 6, 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) = 2.57 Log Kow (Exper. database match) = 2.51 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.69 (Adapted Stein & Brown method) Melting Pt (deg C): 213.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-010 (Modified Grain method) MP (exp database): 193 deg C Subcooled liquid VP: 2.35E-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): 51.99 log Kow used: 2.51 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 16 mg/L (20 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29096 mg/L Wat Sol (Exper. database match) = 16.00 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.464E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (exp database) Log Kaw used: -11.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2199 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0318 (months ) Biowin4 (Primary Survey Model) : 3.0402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1953 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5846 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): 3.13E-006 Pa (2.35E-008 mm Hg) Log Koa (Koawin est ): 14.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.957 Octanol/air (Koa) model: 25.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3149 E-12 cm3/molecule-sec Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1916 Log Koc: 3.282 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 = 1.233 (BCF = 17.09) log Kow used: 2.51 (expkow database) Volatilization from Water: Henry LC: 7.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.435E+010 hours (5.979E+008 days) Half-Life from Model Lake : 1.565E+011 hours (6.523E+009 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 1.35e-005 14 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.38e+003 hr
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