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Search term: 185629-31-6 (Found by approved synonym)
ChemSpider 2D Image | Methyl 3-fluoro-4-nitrobenzoate | C8H6FNO4

Methyl 3-fluoro-4-nitrobenzoate

  • Molecular FormulaC8H6FNO4
  • Average mass199.136 Da
  • Monoisotopic mass199.028091 Da
  • ChemSpider ID515286

More details:

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

185629-31-6 [RN]
3-Fluoro-4-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
3-Fluoro-4-nitrobenzoic acid methyl ester
Benzoic acid, 3-fluoro-4-nitro-, methyl ester [ACD/Index Name]
Methyl 3-fluoro-4-nitrobenzenecarboxylate
Methyl 3-fluoro-4-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-fluor-4-nitrobenzoat [German] [ACD/IUPAC Name]
MFCD08444027 [MDL number]
WNR BF DVO1 [WLN]
[185629-31-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 314.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.1±25.1 °C
Index of Refraction: 1.534
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.04
ACD/KOC (pH 5.5): 242.23
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.04
ACD/KOC (pH 7.4): 242.23
Polar Surface Area: 72 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 143.4±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    Subcooled liquid VP: 0.00613 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):  477.2
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1784.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-007  atm-m3/mole
   Group Method:   4.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -5.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2881
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  0.817 Pa (0.00613 mm Hg)
  Log Koa (Koawin est  ): 7.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-006 
       Octanol/air (Koa) model:  2.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2851 E-12 cm3/molecule-sec
      Half-Life =    37.515 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.8
      Log Koc:  2.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.991E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.414  hours  
  Kb Half-Life at pH 7:       8.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.722 (BCF = 5.268)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1945  hours   (81.06 days)
    Half-Life from Model Lake : 2.134E+004  hours   (889.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            900          1000       
   Water     30.1            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 977 hr

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