ChemSpider 2D Image | 2-(Methacryloyloxy)ethyl 3,5-dinitrobenzoate | C13H12N2O8

2-(Methacryloyloxy)ethyl 3,5-dinitrobenzoate

  • Molecular FormulaC13H12N2O8
  • Average mass324.243 Da
  • Monoisotopic mass324.059357 Da
  • ChemSpider ID11258656

More details:

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

2-(Methacryloyloxy)ethyl 3,5-dinitrobenzoate [ACD/IUPAC Name]
2-(Methacryloyloxy)ethyl-3,5-dinitrobenzoat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 2-[(3,5-dinitrobenzoyl)oxy]ethyl ester [ACD/Index Name]
3,5-Dinitrobenzoate de 2-(méthacryloyloxy)éthyle [French] [ACD/IUPAC Name]
2-((3,5-dinitrobenzoyl)oxy)ethyl methacrylate
2-[(2-Methylacryloyl)oxy]ethyl 3,5-dinitrobenzoate
78198-10-4 [RN]
MFCD12546190 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 481.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 209.4±27.9 °C
Index of Refraction: 1.566
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.73
ACD/KOC (pH 5.5): 562.00
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.73
ACD/KOC (pH 7.4): 562.00
Polar Surface Area: 144 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 231.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.58E-006 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):  32.29
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   1.58E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.8244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2907
 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):  0.000611 Pa (4.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8056 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276.2
      Log Koc:  2.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.055E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.825  hours  
  Kb Half-Life at pH 7:      18.254  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.146 (BCF = 13.99)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.673E+008  hours   (2.78E+007 days)
    Half-Life from Model Lake : 7.279E+009  hours   (3.033E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.62e-005       7.92         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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