ChemSpider 2D Image | Trifluoromethyldiazirine | C2HF3N2

Trifluoromethyldiazirine

  • Molecular FormulaC2HF3N2
  • Average mass110.038 Da
  • Monoisotopic mass110.009186 Da
  • ChemSpider ID10614232

More details:

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

1-(Trifluormethyl)-1H-diaziren [German] [ACD/IUPAC Name]
1-(Trifluoromethyl)-1H-diazirene [ACD/IUPAC Name]
1-(Trifluorométhyl)-1H-diazirène [French] [ACD/IUPAC Name]
1H-Diazirine, 1-(trifluoromethyl)- [ACD/Index Name]
Trifluoromethyldiazirine

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

Density: 1.7±0.1 g/cm3
Boiling Point: 16.5±40.0 °C at 760 mmHg
Vapour Pressure: 1040.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.4±3.0 kJ/mol
Flash Point: -36.2±27.3 °C
Index of Refraction: 1.415
Molar Refractivity: 16.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 53.01
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 53.01
Polar Surface Area: 16 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 25.0±7.0 dyne/cm
Molar Volume: 65.3±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  38.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  465  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.886e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5883e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -2.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1747
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8755
 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):  6.19E+004 Pa (464 mm Hg)
  Log Koa (Koawin est  ): 2.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-011 
       Octanol/air (Koa) model:  2.72E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-009 
       Mackay model           :  3.88E-009 
       Octanol/air (Koa) model:  2.17E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3608 E-12 cm3/molecule-sec
      Half-Life =    29.642 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.2
      Log Koc:  2.026 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.365  hours
    Half-Life from Model Lake :      157.4  hours   (6.558 days)

 Removal In Wastewater Treatment:
    Total removal:               7.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                5.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.9            711          1000       
   Water     49.9            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  0.0962          8.1e+003     0          
     Persistence Time: 349 hr

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