Found 193 results

Search term: MF = 'C_{13}H_{10}F_{3}N_{3}O_{3}S'
ChemSpider 2D Image | 5-[(4-Methoxyphenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile | C13H10F3N3O3S

5-[(4-Methoxyphenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC13H10F3N3O3S
  • Average mass345.297 Da
  • Monoisotopic mass345.039490 Da
  • ChemSpider ID3475648

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-4-carbonitrile, 5-[(4-methoxyphenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
5-[(4-Methoxyphenyl)sulfonyl]-1-methyl-3-(trifluormethyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[(4-Methoxyphenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-[(4-Méthoxyphényl)sulfonyl]-1-méthyl-3-(trifluorométhyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
318517-90-7 [RN]
5-(4-methoxybenzenesulfonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
MFCD01316819 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 77.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.94
    ACD/KOC (pH 5.5): 405.97
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.94
    ACD/KOC (pH 7.4): 405.97
    Polar Surface Area: 93 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 236.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  102.1
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.3381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7826  (months      )
   Biowin4 (Primary Survey Model) :   3.0871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0376
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5631 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885.6
      Log Koc:  2.947 

 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 = 0.694 (BCF = 4.947)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.011E+007  hours   (2.505E+006 days)
    Half-Life from Model Lake : 6.557E+008  hours   (2.732E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000274        6.18         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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