ChemSpider 2D Image | 1-Fluoro-4-nitrosobenzene | C6H4FNO

1-Fluoro-4-nitrosobenzene

  • Molecular FormulaC6H4FNO
  • Average mass125.101 Da
  • Monoisotopic mass125.027695 Da
  • ChemSpider ID558716

More details:

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

1-Fluor-4-nitrosobenzol [German] [ACD/IUPAC Name]
1-Fluoro-4-nitrosobenzene [ACD/IUPAC Name]
1-Fluoro-4-nitrosobenzène [French] [ACD/IUPAC Name]
352-15-8 [RN]
Benzene, 1-fluoro-4-nitroso- [ACD/Index Name]
MFCD25962621

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

Density: 1.2±0.1 g/cm3
Boiling Point: 173.5±23.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 45.4±12.2 °C
Index of Refraction: 1.509
Molar Refractivity: 31.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.86
ACD/KOC (pH 5.5): 262.91
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.86
ACD/KOC (pH 7.4): 262.91
Polar Surface Area: 29 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 105.2±7.0 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1661
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -2.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1220
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3902
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  1.3E+003 Pa (9.75 mm Hg)
  Log Koa (Koawin est  ): 4.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-009 
       Octanol/air (Koa) model:  1.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.34E-008 
       Mackay model           :  1.85E-007 
       Octanol/air (Koa) model:  8.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1910 E-12 cm3/molecule-sec
      Half-Life =     2.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.147 

 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 = 0.889 (BCF = 7.743)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.09  hours
    Half-Life from Model Lake :      214.8  hours   (8.95 days)

 Removal In Wastewater Treatment:
    Total removal:               5.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.8             61.2         1000       
   Water     28.6            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 634 hr

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