ChemSpider 2D Image | Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate | C7H7F3N2O2

Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

  • Molecular FormulaC7H7F3N2O2
  • Average mass208.138 Da
  • Monoisotopic mass208.045959 Da
  • ChemSpider ID2008971

More details:

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

129768-30-5 [RN]
1H-Pyrazole-3-carboxylic acid, 5-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
5-(Trifluorométhyl)-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(trifluormethyl)-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
[129768-30-5] [RN]
1H-Pyrazole-3-carboxylicacid, 5-(trifluoromethyl)-, ethyl ester
1H-Pyrazole-3-carboxylicacid,5-(trifluoromethyl)-,ethyl ester
1H-pyrazole-5-carboxylic acid, 3-(trifluoromethyl), ethyl ester
2-(Morpholin-3-yl)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_005242 [DBID]
ZINC00077581 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 288.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.3±27.3 °C
Index of Refraction: 1.452
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.01
ACD/KOC (pH 5.5): 217.94
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.09
ACD/KOC (pH 7.4): 135.53
Polar Surface Area: 55 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 148.9±3.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00207  (Modified Grain method)
    Subcooled liquid VP: 0.00616 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):  2805
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3322.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3022
   Biowin2 (Non-Linear Model)     :   0.1770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5468
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 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):  0.821 Pa (0.00616 mm Hg)
  Log Koa (Koawin est  ): 6.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-006 
       Octanol/air (Koa) model:  4.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  3.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8929 E-12 cm3/molecule-sec
      Half-Life =     3.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.97
      Log Koc:  1.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.338 (BCF = 2.177)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3084  hours   (128.5 days)
    Half-Life from Model Lake : 3.377E+004  hours   (1407 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            88.7         1000       
   Water     40.1            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 816 hr

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