ChemSpider 2D Image | 4-Fluoroacetanilide | C8H8FNO

4-Fluoroacetanilide

  • Molecular FormulaC8H8FNO
  • Average mass153.154 Da
  • Monoisotopic mass153.058990 Da
  • ChemSpider ID9225

More details:

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

351-83-7 [RN]
4'-fluoroacetanilide
4-Fluoroacetanilide
Acetamide, N-(4-fluorophenyl)- [ACD/Index Name]
N-(4-Fluorophenyl)acetamide [ACD/IUPAC Name]
N-(4-Fluorophényl)acétamide [French] [ACD/IUPAC Name]
N-(4-fluorophenyl)acetamide|4'-FLUOROACETANILIDE
N-(4-Fluorphenyl)acetamid [German] [ACD/IUPAC Name]
N1-(4-fluorophenyl)acetamide
[351-83-7] [RN]
More...

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

MFCD00016335 [DBID]
AI3-52222 [DBID]
BRN 2208090 [DBID]
Maybridge1_003675 [DBID]
NSC 10349 [DBID]
NSC10349 [DBID]
ZINC00145421 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 300.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.6±23.2 °C
Index of Refraction: 1.552
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.64
ACD/KOC (pH 5.5): 134.87
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.64
ACD/KOC (pH 7.4): 134.87
Polar Surface Area: 29 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 126.7±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) =  1.30
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 0.00224 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):  4081
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7325.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.333E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -6.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0748
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8457  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4338
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.299 Pa (0.00224 mm Hg)
  Log Koa (Koawin est  ): 8.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000363 
       Mackay model           :  0.000803 
       Octanol/air (Koa) model:  0.00196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2930 E-12 cm3/molecule-sec
      Half-Life =     2.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.72
      Log Koc:  1.790 

 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 = 0.432 (BCF = 2.703)
       log Kow used: 1.47 (expkow database)

 Volatilization from Water:
    Henry LC:  7.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+005  hours   (4193 days)
    Half-Life from Model Lake : 1.098E+006  hours   (4.575E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0815          59.8         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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