Try beta.chemspider
Ethyl 4,5-dimethyl-2-[({6-methyl-2-thioxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)amino]-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)C2=C(NC(=S)NC2c3ccccc3C(F)(F)F)C)C)C
InChI=1S/C22H22F3N3O3S2/c1-5-31-20(30)15-10(2)12(4)33-19(15)28-18(29)16-11(3)26-21(32)27-17(16)13-8-6-7-9-14(13)22(23,24)25/h6-9,17H,5H2,1-4H3,(H,28,29)(H2,26,27,32)
XURWFFWCEJMDAL-UHFFFAOYSA-N
CSID:3161076, http://www.chemspider.com/Chemical-Structure.3161076.html (accessed 15:09, May 1, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.36 (Adapted Stein & Brown method) Melting Pt (deg C): 291.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-015 (Modified Grain method) Subcooled liquid VP: 1.17E-012 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): 0.1077 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.781E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -14.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6941 Biowin2 (Non-Linear Model) : 0.7089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4688 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0373 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3531 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): 1.56E-010 Pa (1.17E-012 mm Hg) Log Koa (Koawin est ): 18.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+004 Octanol/air (Koa) model: 8.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.2117 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.932E+004 Log Koc: 4.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.761 (BCF = 576.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.728E+012 hours (2.387E+011 days) Half-Life from Model Lake : 6.249E+013 hours (2.604E+012 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.000544 0.693 1000 Water 3.76 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.59 3.89e+004 0 Persistence Time: 8.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight