ChemSpider 2D Image | MFCD06250758 | C8H8FNO

MFCD06250758

  • Molecular FormulaC8H8FNO
  • Average mass153.154 Da
  • Monoisotopic mass153.058990 Da
  • ChemSpider ID3346562

More details:

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

3-Fluor-N-methylbenzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-methylbenzamide [ACD/IUPAC Name]
3-Fluoro-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-N-methyl- [ACD/Index Name]
MFCD06250758
N-Methyl 3-fluorobenzamide
(3-fluorophenyl)-N-methylcarboxamide
[701-39-3] [RN]
3-FLUORO-N-METHYLBENZAMIDE|3-FLUORO-N-METHYLBENZAMIDE
701-39-3 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 262.8±23.0 °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±22.6 °C
Index of Refraction: 1.507
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 85.78
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.78
Polar Surface Area: 29 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 134.0±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) =  1.40

 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):  0.000597  (Modified Grain method)
    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):  4643
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -6.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.035
      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  ): 8.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000363 
       Mackay model           :  0.000803 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0871 E-12 cm3/molecule-sec
      Half-Life =     1.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.111 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    :  121.2
      Log Koc:  2.084 

 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 = 0.381 (BCF = 2.407)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+005  hours   (5325 days)
    Half-Life from Model Lake : 1.394E+006  hours   (5.809E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0652          36.2         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement