Try beta.chemspider
3-{[(2,3-Dichlorophenyl)carbamothioyl]amino}-N,N-diethyl-1-methyl-4-oxo-4,5-dihydro-1H-pyrazole-5-sulfonamide
S=C(N/C1=N/N(C)C(C1=O)S(=O)(=O)N(CC)CC)Nc2cccc(Cl)c2Cl
InChI=1S/C15H19Cl2N5O3S2/c1-4-22(5-2)27(24,25)14-12(23)13(20-21(14)3)19-15(26)18-10-8-6-7-9(16)11(10)17/h6-8,14H,4-5H2,1-3H3,(H2,18,19,20,26)
BVHFCSLDTKRMOX-UHFFFAOYSA-N
CSID:9815740, http://www.chemspider.com/Chemical-Structure.9815740.html (accessed 22:54, Jun 15, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.42 (Adapted Stein & Brown method) Melting Pt (deg C): 247.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-012 (Modified Grain method) Subcooled liquid VP: 3.41E-010 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): 0.08724 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 758.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.938E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -10.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3843 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7096 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0476 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2398 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3618 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): 4.55E-008 Pa (3.41E-010 mm Hg) Log Koa (Koawin est ): 14.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66 Octanol/air (Koa) model: 47.9 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 = 158.2825 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.811 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 491.7 Log Koc: 2.692 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 = 2.155 (BCF = 142.9) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 6.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.937E+009 hours (8.069E+007 days) Half-Life from Model Lake : 2.113E+010 hours (8.803E+008 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.00372 1.62 1000 Water 4.97 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.97 3.89e+004 0 Persistence Time: 6.68e+003 hr
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