ChemSpider 2D Image | Cyclobutene, 1-cyano-2,3,3-trifluoro- | C5H2F3N

Cyclobutene, 1-cyano-2,3,3-trifluoro-

  • Molecular FormulaC5H2F3N
  • Average mass133.071 Da
  • Monoisotopic mass133.013931 Da
  • ChemSpider ID477403

More details:

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

1-Cyclobutene-1-carbonitrile, 2,3,3-trifluoro- [ACD/Index Name]
2,3,3-Trifluor-1-cyclobuten-1-carbonitril [German] [ACD/IUPAC Name]
2,3,3-Trifluoro-1-cyclobutene-1-carbonitrile [ACD/IUPAC Name]
2,3,3-Trifluoro-1-cyclobutène-1-carbonitrile [French] [ACD/IUPAC Name]
Cyclobutene, 1-cyano-2,3,3-trifluoro-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 109.5±40.0 °C at 760 mmHg
Vapour Pressure: 24.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 20.0±27.3 °C
Index of Refraction: 1.394
Molar Refractivity: 22.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.04
ACD/KOC (pH 5.5): 206.63
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 206.63
Polar Surface Area: 24 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 24.9±5.0 dyne/cm
Molar Volume: 95.7±5.0 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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8503
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4966.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -1.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5274
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3818
 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):  688 Pa (5.16 mm Hg)
  Log Koa (Koawin est  ): 2.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-009 
       Octanol/air (Koa) model:  4.12E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-007 
       Mackay model           :  3.49E-007 
       Octanol/air (Koa) model:  3.3E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8137 E-12 cm3/molecule-sec
      Half-Life =     3.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.617 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.022750 E-17 cm3/molecule-sec
      Half-Life =    50.374 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.53E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.2
      Log Koc:  2.069 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.775  hours
    Half-Life from Model Lake :      116.1  hours   (4.837 days)

 Removal In Wastewater Treatment:
    Total removal:              33.13  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.30  percent
    Total to Air:               31.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.8            84.8         1000       
   Water     56.5            900          1000       
   Soil      15.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 164 hr

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