ChemSpider 2D Image | 2-(4-Fluorophenyl)-2-propanamine | C9H12FN

2-(4-Fluorophenyl)-2-propanamine

  • Molecular FormulaC9H12FN
  • Average mass153.197 Da
  • Monoisotopic mass153.095383 Da
  • ChemSpider ID14133696

More details:

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

2-(4-Fluorophenyl)-2-propanamine [ACD/IUPAC Name]
2-(4-Fluorophényl)-2-propanamine [French] [ACD/IUPAC Name]
2-(4-fluorophenyl)propan-2-amine
2-(4-Fluorphenyl)-2-propanamin [German] [ACD/IUPAC Name]
Benzenemethanamine, 4-fluoro-α,α-dimethyl- [ACD/Index Name]
[17797-10-3] [RN]
1-(4-Fluorophenyl)-1-methylethylamine
1-(4-Fluoro-phenyl)-1-methyl-ethylamine
1-(4-FLUOROPHENYL)-1-METHYL-ETHYLAMINE
1-(4-Fluorophenyl)-1-methylethylamine, α,α-Dimethyl-4-fluorobenzylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 200.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±3.0 kJ/mol
    Flash Point: 84.1±8.3 °C
    Index of Refraction: 1.502
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.28
    Polar Surface Area: 26 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 147.5±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.374  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.111e+004
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7937.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.786E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1655
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4083
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1383
 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):  45.6 Pa (0.342 mm Hg)
  Log Koa (Koawin est  ): 6.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-008 
       Octanol/air (Koa) model:  6.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-006 
       Mackay model           :  5.26E-006 
       Octanol/air (Koa) model:  5.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2646 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1437
      Log Koc:  3.157 

 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 = 0.948 (BCF = 8.88)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      576.4  hours   (24.02 days)
    Half-Life from Model Lake :       6392  hours   (266.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.537           10.6         1000       
   Water     28.3            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 848 hr

    Click to predict properties on the Chemicalize site


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