ChemSpider 2D Image | MFCD00017955 | C14H12FNO

MFCD00017955

  • Molecular FormulaC14H12FNO
  • Average mass229.250 Da
  • Monoisotopic mass229.090286 Da
  • ChemSpider ID9429

More details:

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

N-4-(4'-Fluorobiphenyl)acetamide
398-32-3 [RN]
4'-(4-FLUOROPHENYL)ACETANILIDE
Acetamide, N-(4'-fluoro[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
MFCD00017955
N-(4'-Fluor-4-biphenylyl)acetamid [German] [ACD/IUPAC Name]
N-(4'-Fluoro-4-biphenylyl)acetamide [ACD/IUPAC Name]
N-(4'-Fluoro-4-biphénylyl)acétamide [French] [ACD/IUPAC Name]
N-(4'-Fluorobiphenyl-4-yl)acetamide
206-912-7 [EINECS]
More...

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

BRN 2806508 [DBID]
NCIOpen2_003838 [DBID]
NSC 73090 [DBID]
NSC73090 [DBID]
ZINC00155673 [DBID]
  • Miscellaneous

    • Chemical Class:

      A biphenyl that is 1,1'-biphenyl substituted by a fluoro group at position 4 and a acetylamino group at position 4'. It induces neoplastic lesions in rats. ChEBI CHEBI:189411

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.5±24.0 °C
Index of Refraction: 1.594
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 96.92
ACD/KOC (pH 5.5): 919.33
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 96.92
ACD/KOC (pH 7.4): 919.33
Polar Surface Area: 29 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 192.0±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-007  (Modified Grain method)
    Subcooled liquid VP: 7.64E-006 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):  74.23
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -7.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0386
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2314  (months      )
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  0.00102 Pa (7.64E-006 mm Hg)
  Log Koa (Koawin est  ): 10.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0961 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6631 E-12 cm3/molecule-sec
      Half-Life =     1.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2331
      Log Koc:  3.368 

 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 = 1.659 (BCF = 45.64)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+006  hours   (6.679E+004 days)
    Half-Life from Model Lake : 1.749E+007  hours   (7.287E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00312         26.6         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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