ChemSpider 2D Image | 1-[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]-2-propanamine | C11H13F4NO

1-[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]-2-propanamine

  • Molecular FormulaC11H13F4NO
  • Average mass251.221 Da
  • Monoisotopic mass251.093323 Da
  • ChemSpider ID2315268

More details:

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

1-[3-(1,1,2,2-Tetrafluorethoxy)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
1-[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]-2-propanamine [ACD/IUPAC Name]
1-[3-(1,1,2,2-Tétrafluoroéthoxy)phényl]-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-methyl-3-(1,1,2,2-tetrafluoroethoxy)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 266.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 114.8±27.3 °C
Index of Refraction: 1.456
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.10
Polar Surface Area: 35 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 205.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0222  (Modified Grain method)
    Subcooled liquid VP: 0.0335 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  474.5
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7844
   Biowin2 (Non-Linear Model)     :   0.8393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0576
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 7.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  6.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  0.000522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9424 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+004
      Log Koc:  4.009 

 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 = 1.733 (BCF = 54.13)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      699.4  hours   (29.14 days)
    Half-Life from Model Lake :       7762  hours   (323.4 days)

 Removal In Wastewater Treatment:
    Total removal:               7.37  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.16  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           3.34         1000       
   Water     18.9            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.619           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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