ChemSpider 2D Image | 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbaldehyde | C8H5F3N2OS

1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbaldehyde

  • Molecular FormulaC8H5F3N2OS
  • Average mass234.198 Da
  • Monoisotopic mass234.007462 Da
  • ChemSpider ID2063178

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

1H-Thieno[2,3-c]pyrazole-5-carboxaldehyde, 1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
1-Methyl-3-(trifluormethyl)-1H-thieno[2,3-c]pyrazol-5-carbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbaldehyde [ACD/IUPAC Name]
1-Méthyl-3-(trifluorométhyl)-1H-thiéno[2,3-c]pyrazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
886360-61-8 [RN]
1-Methyl-3-(trifluoromethyl)-1H-thieno-[2,3-c]pyrazole-5-carbaldehyde
1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxaldehyde
1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbaldehyde
1-methyl-3-(trifluoromethyl)thiopheno[3,2-d]pyrazole-5-carbaldehyde
methyltrifluoromethylthienocpyrazolecarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00168903 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 316.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 145.3±26.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 49.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.18
    ACD/KOC (pH 5.5): 489.49
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.18
    ACD/KOC (pH 7.4): 489.49
    Polar Surface Area: 63 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 144.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  324.7
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4003
   Biowin2 (Non-Linear Model)     :   0.7674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.4321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7836
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5130 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.2
      Log Koc:  2.144 

 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 = 1.057 (BCF = 11.41)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9902  hours   (412.6 days)
    Half-Life from Model Lake : 1.082E+005  hours   (4506 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           14.7         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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