ChemSpider 2D Image | Difluorocyanamide | CF2N2

Difluorocyanamide

  • Molecular FormulaCF2N2
  • Average mass78.021 Da
  • Monoisotopic mass78.002953 Da
  • ChemSpider ID122533

More details:






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

Cyanamide, N,N-difluoro- [ACD/Index Name]
Difluorcyanamid [German] [ACD/IUPAC Name]
Difluorocyanamide [ACD/IUPAC Name]
Difluorocyanamide [French] [ACD/IUPAC Name]
7127-18-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1.2±23.0 °C at 760 mmHg
Vapour Pressure: 1816.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.0±3.0 kJ/mol
Flash Point: -45.5±22.6 °C
Index of Refraction: 1.302
Molar Refractivity: 10.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.43
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.43
Polar Surface Area: 27 Å2
Polarizability: 4.2±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 56.6±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  103  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  0.200  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0268  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5148
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.33E+004 Pa (99.8 mm Hg)
  Log Koa (Koawin est  ): -1.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-010 
       Octanol/air (Koa) model:  9.12E-015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-009 
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  7.3E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.83
      Log Koc:  1.108 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9147  hours   (54.88 min)
    Half-Life from Model Lake :      84.04  hours   (3.502 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.34  percent
    Total to Air:               93.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.4            1e+005       1000       
   Water     42.6            360          1000       
   Soil      0.898           720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 145 hr




                    

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