Try beta.chemspider
Methyl 4,5-dimethyl-2-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]carbamothioyl}amino)-3-thiophenecarboxylate
Cc1c(sc(c1C(=O)OC)NC(=S)N(C)Cc2c(nn(c2C)C)C)C
InChI=1S/C17H24N4O2S2/c1-9-12(4)25-15(14(9)16(22)23-7)18-17(24)20(5)8-13-10(2)19-21(6)11(13)3/h8H2,1-7H3,(H,18,24)
KMOHDCAXFVNAKD-UHFFFAOYSA-N
CSID:4334081, http://www.chemspider.com/Chemical-Structure.4334081.html (accessed 07:20, May 8, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.94 (Adapted Stein & Brown method) Melting Pt (deg C): 206.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-010 (Modified Grain method) Subcooled liquid VP: 5.86E-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): 23.66 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.483E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -9.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1694 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1449 (months ) Biowin4 (Primary Survey Model) : 3.4590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1618 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2931 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): 7.81E-006 Pa (5.86E-008 mm Hg) Log Koa (Koawin est ): 13.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.384 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.968 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.8486 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.817 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 267.5 Log Koc: 2.427 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.221 (BCF = 166.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.444E+008 hours (1.852E+007 days) Half-Life from Model Lake : 4.848E+009 hours (2.02E+008 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00026 0.927 1000 Water 8.81 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.57 1.3e+004 0 Persistence Time: 2.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight