ChemSpider 2D Image | N-[(Difluoroamino)(difluoro)methyl]-N,N',N',N'',N'',N''',N'''-heptafluoromethanetetramine | C2F11N5

N-[(Difluoroamino)(difluoro)methyl]-N,N',N',N'',N'',N''',N'''-heptafluoromethanetetramine

  • Molecular FormulaC2F11N5
  • Average mass303.037 Da
  • Monoisotopic mass302.997803 Da
  • ChemSpider ID123629

More details:

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

Methanetetramine, N-[(difluoroamino)difluoromethyl]-N,N',N',N'',N'',N''',N'''-heptafluoro- [ACD/Index Name]
N-[(Difluoramino)(difluor)methyl]-N,N',N',N'',N'',N''',N'''-heptafluormethantetramin [German] [ACD/IUPAC Name]
N-[(Difluoroamino)(difluoro)methyl]-N,N',N',N'',N'',N''',N'''-heptafluoromethanetetramine [ACD/IUPAC Name]
N-[(Difluoroamino)(difluoro)méthyl]-N,N',N',N'',N'',N''',N'''-heptafluorométhanetétramine [French] [ACD/IUPAC Name]
1,1,1',1'-Tetrakis(difluoroamino)-N-1,1'-trifluorodimethylamine
17125-67-6 [RN]
4,4-Bis(difluoroamino)-heptafluorodimethylene-triamine

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

Density: 1.9±0.1 g/cm3
Boiling Point: 156.8±40.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 48.7±27.3 °C
Index of Refraction: 1.324
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.42
ACD/KOC (pH 5.5): 186.29
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 186.29
Polar Surface Area: 16 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 20.3±3.0 dyne/cm
Molar Volume: 157.8±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) =  -6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.8  (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: -6.99 (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 :   4.67E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.895E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.99  (KowWin est)
  Log Kaw used:  0.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -7.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2354
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1053  (months      )
   Biowin4 (Primary Survey Model) :   3.1036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  2.48E+003 Pa (18.6 mm Hg)
  Log Koa (Koawin est  ): -7.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-009 
       Octanol/air (Koa) model:  1.32E-020 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-008 
       Mackay model           :  9.68E-008 
       Octanol/air (Koa) model:  1.05E-018 

 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): 7.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.241E+004
      Log Koc:  4.094 

 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: -6.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.0467 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.798  hours
    Half-Life from Model Lake :      165.6  hours   (6.899 days)

 Removal In Wastewater Treatment:
    Total removal:              94.77  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.33  percent
    Total to Air:               94.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.6            1e+005       1000       
   Water     48.7            1.44e+003    1000       
   Soil      0.692           2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 173 hr

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