ChemSpider 2D Image | 5,5-Difluoro-1,4-pentanediamine | C5H12F2N2

5,5-Difluoro-1,4-pentanediamine

  • Molecular FormulaC5H12F2N2
  • Average mass138.159 Da
  • Monoisotopic mass138.096848 Da
  • ChemSpider ID119071

More details:

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

1,4-Pentanediamine, 5,5-difluoro- [ACD/Index Name]
5,5-Difluor-1,4-pentandiamin [German] [ACD/IUPAC Name]
5,5-Difluoro-1,4-pentanediamine [ACD/IUPAC Name]
5,5-Difluoro-1,4-pentanediamine [French] [ACD/IUPAC Name]
5,5-difluoropentane-1,4-diamine
5,5-Difluoro-pentane-1,4-diamine
86120-58-3 [RN]
ADFMP
MFCD19207084
α-Difluoromethylputrescine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 214.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 91.4±18.0 °C
Index of Refraction: 1.414
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -4.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 130.1±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16  (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: -0.41 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.562E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9894
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4493
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9369
 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):  508 Pa (3.81 mm Hg)
  Log Koa (Koawin est  ): 5.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-009 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-007 
       Mackay model           :  4.72E-007 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4161 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  396.4
      Log Koc:  2.598 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.184E+004  hours   (2993 days)
    Half-Life from Model Lake : 7.838E+005  hours   (3.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           15.6         1000       
   Water     39.7            360          1000       
   Soil      60              720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 541 hr

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