ChemSpider 2D Image | 1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde | C12H9F3N2O2

1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID2055826

More details:

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

109925-42-0 [RN]
1H-Pyrazole-4-carboxaldehyde, 1-methyl-5-phenoxy-3-(trifluoromethyl)- [ACD/Index Name]
1-Methyl-5-phenoxy-3-(trifluormethyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1-Méthyl-5-phénoxy-3-(trifluorométhyl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
T5NNJ A1 CXFFF DVH EOR [WLN]
[109925-42-0] [RN]
1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97per cent
1-Methyl-5-Phenoxy-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxyaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00169408 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 340.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.9±27.9 °C
Index of Refraction: 1.528
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.31
ACD/KOC (pH 5.5): 533.50
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.31
ACD/KOC (pH 7.4): 533.50
Polar Surface Area: 44 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 201.3±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000307 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):  132.8
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -5.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6431
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0753  (months      )
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7981
 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):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 8.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  5.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  0.00406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9344 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366.5
      Log Koc:  2.564 

 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 = 1.227 (BCF = 16.87)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.58E+004  hours   (1075 days)
    Half-Life from Model Lake : 2.816E+005  hours   (1.173E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0898          4.43         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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