Try beta.chemspider
1-(4-Methyl-1,3-thiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
Cc1csc(n1)NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F
InChI=1S/C13H10F3N3O3S/c1-7-6-23-11(17-7)18-10(20)19-13(12(14,15)16)21-8-4-2-3-5-9(8)22-13/h2-6H,1H3,(H2,17,18,19,20)
OYHQGXSCGIXDJD-UHFFFAOYSA-N
CSID:661619, http://www.chemspider.com/Chemical-Structure.661619.html (accessed 23:40, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.59 (Adapted Stein & Brown method) Melting Pt (deg C): 185.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-008 (Modified Grain method) Subcooled liquid VP: 7.94E-007 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): 0.59 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57654 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 : 6.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.294E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -12.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1973 Biowin2 (Non-Linear Model) : 0.0146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5199 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0074 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2776 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0090 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): 0.000106 Pa (7.94E-007 mm Hg) Log Koa (Koawin est ): 17.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0283 Octanol/air (Koa) model: 5.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.506 Mackay model : 0.694 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7250 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1781 Log Koc: 3.251 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 = 2.951 (BCF = 893.8) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 6.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+011 hours (7.371E+009 days) Half-Life from Model Lake : 1.93E+012 hours (8.041E+010 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 2.25e-008 10.4 1000 Water 3.29 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 8.86 3.89e+004 0 Persistence Time: 8.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight