ChemSpider 2D Image | 2-Amino-1-(4-fluorophenyl)ethanone | C8H8FNO

2-Amino-1-(4-fluorophenyl)ethanone

  • Molecular FormulaC8H8FNO
  • Average mass153.154 Da
  • Monoisotopic mass153.058990 Da
  • ChemSpider ID1284004

More details:

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

2-Amino-1-(4-fluorophenyl)ethanone [ACD/IUPAC Name]
2-Amino-1-(4-fluorophényl)éthanone [French] [ACD/IUPAC Name]
2-Amino-1-(4-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-amino-1-(4-fluorophenyl)- [ACD/Index Name]
2-(2,6-Difluoro-phenyl)-thiazole-4-carboxylic acid
2-amino-1-(4-fluorophenyl)ethan-1-one
2-Amino-1-(4-fluorophenyl)-ethanone
2-Amino-1-(4-fluoro-phenyl)-ethanone
2-amino-1-(4-fluorophenyl)ethanone hydrochloride
2-Amino-4??-fluoroacetophenone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 262.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 112.7±21.8 °C
    Index of Refraction: 1.530
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.88
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 38.20
    Polar Surface Area: 43 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 128.9±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0366  (Modified Grain method)
    Subcooled liquid VP: 0.0531 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):  7.579e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8266e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.732E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -6.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0253
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5072
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2658
 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):  7.08 Pa (0.0531 mm Hg)
  Log Koa (Koawin est  ): 7.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E-007 
       Octanol/air (Koa) model:  3.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.39E-005 
       Octanol/air (Koa) model:  0.000295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7411 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.6
      Log Koc:  2.036 

 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 = -0.643 (BCF = 0.2274)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+004  hours   (1285 days)
    Half-Life from Model Lake : 3.365E+005  hours   (1.402E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           8.63         1000       
   Water     41.3            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 877 hr

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