ChemSpider 2D Image | 2-(3-Fluorophenyl)-2-propanamine | C9H12FN

2-(3-Fluorophenyl)-2-propanamine

  • Molecular FormulaC9H12FN
  • Average mass153.197 Da
  • Monoisotopic mass153.095383 Da
  • ChemSpider ID14133577

More details:






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

2-(3-Fluorophenyl)-2-propanamine [ACD/IUPAC Name]
2-(3-Fluorophényl)-2-propanamine [French] [ACD/IUPAC Name]
2-(3-Fluorphenyl)-2-propanamin [German] [ACD/IUPAC Name]
74702-89-9 [RN]
Benzenemethanamine, 3-fluoro-α,α-dimethyl- [ACD/Index Name]
1-(3-fluorophenyl)-1-methylethylamine
2-(3-Fluorophenyl)propan-2-amine
KS-6750
MFCD11584348
SS-3721

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 199.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 83.4±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): -1.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.78
    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 =  26.7155 E-12 cm3/molecule-sec
          Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.804 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       0.496           9.61         1000       
       Water     28.3            900          1000       
       Soil      71.1            1.8e+003     1000       
       Sediment  0.13            8.1e+003     0          
         Persistence Time: 846 hr
    
    
    
    
                        

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