ChemSpider 2D Image | DA1400000 | C6H4FNO2

DA1400000

  • Molecular FormulaC6H4FNO2
  • Average mass141.100 Da
  • Monoisotopic mass141.022614 Da
  • ChemSpider ID13856885

More details:

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

178603-76-4 [RN]
1-Fluor-4-nitrobenzol [German] [ACD/IUPAC Name]
1-Fluoro-4-nitrobenzene [ACD/IUPAC Name]
1-Fluoro-4-nitrobenzène [French] [ACD/IUPAC Name]
206-502-8 [EINECS]
350-46-9 [RN]
4-FLUORONITROBENZENE
Benzene, 1-fluoro-4-nitro- [ACD/Index Name]
DA1400000
MFCD00007282 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2M2FH7XHH [DBID]
178603-76-4, 350-46-9 [DBID]
47170_FLUKA [DBID]
CCRIS 4693 [DBID]
F11204_ALDRICH [DBID]
HSDB 2735 [DBID]
NSC 10281 [DBID]
NSC10281 [DBID]
UNII:A2M2FH7XHH [DBID]
UNII-A2M2FH7XHH [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 206.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.534
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.43
ACD/KOC (pH 5.5): 235.21
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.43
ACD/KOC (pH 7.4): 235.21
Polar Surface Area: 46 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 105.5±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  1.19e+005
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2927.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -12.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1301
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5222 E-12 cm3/molecule-sec
      Half-Life =    20.483 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.2
      Log Koc:  2.345 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+011  hours   (4.239E+009 days)
    Half-Life from Model Lake :  1.11E+012  hours   (4.625E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.73e-007       492          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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