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Search term: 14704-41-7 (Found by approved synonym)
ChemSpider 2D Image | 3,5-Bis(trifluoromethyl)-1H-pyrazole | C5H2F6N2

3,5-Bis(trifluoromethyl)-1H-pyrazole

  • Molecular FormulaC5H2F6N2
  • Average mass204.073 Da
  • Monoisotopic mass204.012222 Da
  • ChemSpider ID452725

More details:

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

14704-41-7 [RN]
1H-Pyrazole, 3,5-bis(trifluoromethyl)- [ACD/Index Name]
3,5-Bis(trifluormethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Bis(trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Bis(trifluorométhyl)-1H-pyrazole [French] [ACD/IUPAC Name]
746946 [Beilstein]
T5MNJ CXFFF EXFFF [WLN]
[14704-41-7] [RN]
3,5-Bis(trifluoromethyl)pyrazol
3,5-双(三氟甲基)比唑 [Chinese]
More...

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

MFCD00153672 [DBID]
390399_ALDRICH [DBID]
ZINC01023256 [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: 151.5±35.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 45.4±25.9 °C
Index of Refraction: 1.367
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.88
ACD/KOC (pH 5.5): 421.28
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 151.27
Polar Surface Area: 29 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 128.0±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.658  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  841.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -1.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3904
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7223  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  79.9 Pa (0.599 mm Hg)
  Log Koa (Koawin est  ): 3.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-008 
       Octanol/air (Koa) model:  2.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-006 
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  1.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8244 E-12 cm3/molecule-sec
      Half-Life =    12.974 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  495.2
      Log Koc:  2.695 

 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 = 0.828 (BCF = 6.732)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000279 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.456  hours
    Half-Life from Model Lake :      168.4  hours   (7.016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:               11.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              311          1000       
   Water     32.5            4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 498 hr

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