ChemSpider 2D Image | 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid | C7HF4NO4

2,3,4,5-Tetrafluoro-6-nitrobenzoic acid

  • Molecular FormulaC7HF4NO4
  • Average mass239.081 Da
  • Monoisotopic mass238.984177 Da
  • ChemSpider ID2015745

More details:

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

16583-08-7 [RN]
2,3,4,5-Tetrafluor-6-nitrobenzoesäure [German] [ACD/IUPAC Name]
2,3,4,5-Tetrafluoro-6-nitrobenzoic acid [ACD/IUPAC Name]
Acide 2,3,4,5-tétrafluoro-6-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4,5-tetrafluoro-6-nitro- [ACD/Index Name]
MFCD02093916 [MDL number]
[16583-08-7] [RN]
2,3,4,5-Tetrafluoro-6-nitrobenzoicacid
2-Carboxy-3,4,5,6-tetrafluoronitrobenzene
2-Carboxy-3,4,5,6-tetrafluoronitrobenzene; 6-Nitro-2,3,4,5-tetrafluorobenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

535532_ALDRICH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 342.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 161.0±27.9 °C
Index of Refraction: 1.520
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 130.6±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000153  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  714.2
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3027.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-010  atm-m3/mole
   Group Method:   2.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.739E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -7.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.7344
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9613  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2598
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8876
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 8.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5319 E-12 cm3/molecule-sec
      Half-Life =    20.110 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.1
      Log Koc:  2.114 

 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: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.788E+004  hours   (1578 days)
    Half-Life from Model Lake : 4.134E+005  hours   (1.722E+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       0.168           483          1000       
   Water     40.5            4.32e+003    1000       
   Soil      59.2            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.86e+003 hr

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