ChemSpider 2D Image | Methyl 2-(5-fluoro-2-nitrophenyl)acrylate | C10H8FNO4

Methyl 2-(5-fluoro-2-nitrophenyl)acrylate

  • Molecular FormulaC10H8FNO4
  • Average mass225.173 Da
  • Monoisotopic mass225.043732 Da
  • ChemSpider ID9485633

More details:

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

2-(5-Fluoro-2-nitrophényl)acrylate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 5-fluoro-α-methylene-2-nitro-, methyl ester [ACD/Index Name]
Methyl 2-(5-fluoro-2-nitrophenyl)acrylate [ACD/IUPAC Name]
Methyl-2-(5-fluor-2-nitrophenyl)acrylat [German] [ACD/IUPAC Name]
494836-63-4 [RN]
C10H8FNO4
methyl 2-(5-fluoro-2-nitrophenyl)acrylate(wxc05196)
methyl 2-(5-fluoro-2-nitrophenyl)prop-2-enoate
MFCD30472073

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 347.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.1±26.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.15
    ACD/KOC (pH 5.5): 645.63
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 59.15
    ACD/KOC (pH 7.4): 645.63
    Polar Surface Area: 72 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 171.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000427  (Modified Grain method)
    Subcooled liquid VP: 0.00163 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):  94.58
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3005
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2532
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2810
 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):  0.217 Pa (0.00163 mm Hg)
  Log Koa (Koawin est  ): 8.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000498 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4946 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  450.8
      Log Koc:  2.654 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.6E+004  hours   (1917 days)
    Half-Life from Model Lake : 5.019E+005  hours   (2.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.104           6.74         1000       
   Water     18.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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