ChemSpider 2D Image | 1,1-Difluoro-1-phenyl-2-propanamine | C9H11F2N

1,1-Difluoro-1-phenyl-2-propanamine

  • Molecular FormulaC9H11F2N
  • Average mass171.187 Da
  • Monoisotopic mass171.085953 Da
  • ChemSpider ID10324996

More details:






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

1,1-Difluor-1-phenyl-2-propanamin [German] [ACD/IUPAC Name]
1,1-Difluoro-1-phenyl-2-propanamine [ACD/IUPAC Name]
1,1-Difluoro-1-phényl-2-propanamine [French] [ACD/IUPAC Name]
1,1-Difluoro-1-phenylpropan-2-amine
Benzeneethanamine, β,β-difluoro-α-methyl- [ACD/Index Name]
39038-72-7 [RN]
MFCD20693577
β,β-difluoroamphetamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 238.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 119.1±13.0 °C
Index of Refraction: 1.479
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.24
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 16.99
ACD/KOC (pH 7.4): 236.64
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 154.6±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.446  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4970
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1027.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -3.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7640
   Biowin2 (Non-Linear Model)     :   0.8537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1748
 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):  54.4 Pa (0.408 mm Hg)
  Log Koa (Koawin est  ): 6.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-008 
       Octanol/air (Koa) model:  3.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-006 
       Mackay model           :  4.41E-006 
       Octanol/air (Koa) model:  3.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7878 E-12 cm3/molecule-sec
      Half-Life =     2.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2816
      Log Koc:  3.450 

 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 = 1.189 (BCF = 15.45)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      180.7  hours   (7.531 days)
    Half-Life from Model Lake :       2081  hours   (86.72 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            53.6         1000       
   Water     23.5            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 937 hr




                    

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