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S-[3-(Trifluoromethyl)phenyl] 1,3-dimethyl-4-nitro-1H-pyrazole-5-carbothioate
Cc1c(c(n(n1)C)C(=O)Sc2cccc(c2)C(F)(F)F)[N+](=O)[O-]
InChI=1S/C13H10F3N3O3S/c1-7-10(19(21)22)11(18(2)17-7)12(20)23-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3
ZVQAQAXMAHYCHM-UHFFFAOYSA-N
CSID:2025673, http://www.chemspider.com/Chemical-Structure.2025673.html (accessed 23:59, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.61 (Adapted Stein & Brown method) Melting Pt (deg C): 173.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-008 (Modified Grain method) Subcooled liquid VP: 3.27E-006 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): 0.8469 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.064E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -7.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1876 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6787 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8982 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3758 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2110 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): 0.000436 Pa (3.27E-006 mm Hg) Log Koa (Koawin est ): 11.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00688 Octanol/air (Koa) model: 0.0552 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.199 Mackay model : 0.355 Octanol/air (Koa) model: 0.815 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4834 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2932 Log Koc: 3.467 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 = 2.458 (BCF = 287.1) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.941E+005 hours (3.309E+004 days) Half-Life from Model Lake : 8.663E+006 hours (3.61E+005 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.00286 6.85 1000 Water 4.06 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.27 3.89e+004 0 Persistence Time: 7.92e+003 hr
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