ChemSpider 2D Image | 4,4-Difluoro-1-butanamine | C4H9F2N

4,4-Difluoro-1-butanamine

  • Molecular FormulaC4H9F2N
  • Average mass109.118 Da
  • Monoisotopic mass109.070305 Da
  • ChemSpider ID2039027

More details:

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

1-Butanamine, 4,4-difluoro- [ACD/Index Name]
4,4-Difluor-1-butanamin [German] [ACD/IUPAC Name]
4,4-Difluoro-1-butanamine [ACD/IUPAC Name]
4,4-Difluoro-1-butanamine [French] [ACD/IUPAC Name]
813412-40-7 [RN]
"4,4-DIFLUOROBUTAN-1-AMINE"
4,4-difluorobutan-1-amine
MFCD05663716
MFCD22200054

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 92.4±35.0 °C at 760 mmHg
    Vapour Pressure: 51.6±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.2±3.0 kJ/mol
    Flash Point: -2.7±13.0 °C
    Index of Refraction: 1.364
    Molar Refractivity: 24.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): -2.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 9.7±0.5 10-24cm3
    Surface Tension: 21.8±3.0 dyne/cm
    Molar Volume: 109.5±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  96.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.152e+005
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62683 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-005  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -2.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5531
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9255
 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):  1.24E+004 Pa (93.3 mm Hg)
  Log Koa (Koawin est  ): 3.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-010 
       Octanol/air (Koa) model:  3.73E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.71E-009 
       Mackay model           :  1.93E-008 
       Octanol/air (Koa) model:  2.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2675 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      738.8  hours   (30.78 days)
    Half-Life from Model Lake :       8147  hours   (339.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            20.9         1000       
   Water     44.8            360          1000       
   Soil      53              720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 366 hr

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