ChemSpider 2D Image | 1,1,1-Trifluoro-3-phenyl-2-propanamine | C9H10F3N

1,1,1-Trifluoro-3-phenyl-2-propanamine

  • Molecular FormulaC9H10F3N
  • Average mass189.178 Da
  • Monoisotopic mass189.076538 Da
  • ChemSpider ID3047432

More details:






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

1,1,1-Trifluor-3-phenyl-2-propanamin [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-3-phenyl-2-propanamine [ACD/IUPAC Name]
1,1,1-Trifluoro-3-phényl-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-(trifluoromethyl)- [ACD/Index Name]
(±)-1,1,1-trifluoro-3-phenyl-2-aminopropane
1,1,1-Trifluoro-2-amino-3-phenylpropane
1,1,1-trifluoro-3-phenylprop-2-ylamine
1,1,1-trifluoro-3-phenylpropan-2-amine
1,1,1-tris(fluoranyl)-3-phenyl-propan-2-amine
137624-19-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 226.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 94.6±12.0 °C
Index of Refraction: 1.470
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 108.51
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.66
ACD/KOC (pH 7.4): 270.28
Polar Surface Area: 26 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 159.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.405  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7072
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4737
   Biowin2 (Non-Linear Model)     :   0.1346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2397  (months      )
   Biowin4 (Primary Survey Model) :   3.2800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1695
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4668
 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):  49.3 Pa (0.37 mm Hg)
  Log Koa (Koawin est  ): 5.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-008 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-006 
       Mackay model           :  4.86E-006 
       Octanol/air (Koa) model:  8.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5695 E-12 cm3/molecule-sec
      Half-Life =     1.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4887
      Log Koc:  3.689 

 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 = 0.972 (BCF = 9.37)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.25  hours   (4.011 days)
    Half-Life from Model Lake :       1165  hours   (48.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            33.9         1000       
   Water     26.6            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 1.08e+003 hr




                    

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