ChemSpider 2D Image | 2,2,3,3,4,4,4-Heptafluoro-1-(1H-pyrazol-1-yl)-1-butanone | C7H3F7N2O

2,2,3,3,4,4,4-Heptafluoro-1-(1H-pyrazol-1-yl)-1-butanone

  • Molecular FormulaC7H3F7N2O
  • Average mass264.100 Da
  • Monoisotopic mass264.013367 Da
  • ChemSpider ID4226994

More details:

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

1-Butanone, 2,2,3,3,4,4,4-heptafluoro-1-(1H-pyrazol-1-yl)- [ACD/Index Name]
2,2,3,3,4,4,4-Heptafluor-1-(1H-pyrazol-1-yl)-1-butanon [German] [ACD/IUPAC Name]
2,2,3,3,4,4,4-Heptafluoro-1-(1H-pyrazol-1-yl)-1-butanone [ACD/IUPAC Name]
2,2,3,3,4,4,4-Heptafluoro-1-(1H-pyrazol-1-yl)-1-butanone [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 163.3±50.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 52.6±30.1 °C
Index of Refraction: 1.406
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.11
ACD/KOC (pH 5.5): 1305.04
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.11
ACD/KOC (pH 7.4): 1305.04
Polar Surface Area: 35 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.1±7.0 dyne/cm
Molar Volume: 166.1±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.7
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.368E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -1.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2665
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6783  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1187
 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):  139 Pa (1.04 mm Hg)
  Log Koa (Koawin est  ): 4.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-008 
       Octanol/air (Koa) model:  9.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-007 
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  7.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285
      Log Koc:  2.455 

 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 = 1.408 (BCF = 25.56)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.294  hours
    Half-Life from Model Lake :      183.1  hours   (7.63 days)

 Removal In Wastewater Treatment:
    Total removal:              17.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.55  percent
    Total to Air:               13.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.714           7.13         1000       
   Water     14              4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.21            3.89e+004    0          
     Persistence Time: 1e+003 hr

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