Try beta.chemspider
1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-3-methylthiourea
CNC(=S)N(Cc1ccc2c(c1)OCO2)C3CC(=O)N(C3=O)c4ccc(cc4)F
InChI=1S/C20H18FN3O4S/c1-22-20(29)23(10-12-2-7-16-17(8-12)28-11-27-16)15-9-18(25)24(19(15)26)14-5-3-13(21)4-6-14/h2-8,15H,9-11H2,1H3,(H,22,29)
GKILRKXQXSZIRY-UHFFFAOYSA-N
CSID:2144084, http://www.chemspider.com/Chemical-Structure.2144084.html (accessed 18:13, May 11, 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) = 0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.76 (Adapted Stein & Brown method) Melting Pt (deg C): 265.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-014 (Modified Grain method) Subcooled liquid VP: 3.42E-011 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): 104.7 log Kow used: 0.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.145E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.07 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7448 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8026 (months ) Biowin4 (Primary Survey Model) : 3.4478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2237 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1027 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): 4.56E-009 Pa (3.42E-011 mm Hg) Log Koa (Koawin est ): 10.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 658 Octanol/air (Koa) model: 0.00678 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 452.4407 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.021 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.26 Log Koc: 1.435 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 = 0.500 (BCF = 3.162) log Kow used: 0.07 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147E+009 hours (4.781E+007 days) Half-Life from Model Lake : 1.252E+010 hours (5.216E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0289 0.473 1000 Water 54.8 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 742 hr
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