ChemSpider 2D Image | Methyl 2,4-dinitrobenzoate | C8H6N2O6

Methyl 2,4-dinitrobenzoate

  • Molecular FormulaC8H6N2O6
  • Average mass226.143 Da
  • Monoisotopic mass226.022583 Da
  • ChemSpider ID68421

More details:

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

18959-17-6 [RN]
2,4-Dinitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dinitro-, methyl ester [ACD/Index Name]
Methyl 2,4-dinitrobenzoate [ACD/IUPAC Name]
Methyl-2,4-dinitrobenzoat [German] [ACD/IUPAC Name]
[18959-17-6] [RN]
2,4-Dinitro-benzoic acid methyl ester
220-289-9 [EINECS]
Benzoic acid, 3,5-dinitro-, methyl ester (8CI)(9CI)
GS-6783
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 7317 [DBID]
ZINC01841089 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 357.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 174.1±25.7 °C
Index of Refraction: 1.592
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.70
ACD/KOC (pH 5.5): 202.38
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.70
ACD/KOC (pH 7.4): 202.38
Polar Surface Area: 118 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 151.0±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  731.4
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  938.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-010  atm-m3/mole
   Group Method:   1.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -7.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.2423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 9.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2243 E-12 cm3/molecule-sec
      Half-Life =    47.678 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.737E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.618  days   
  Kb Half-Life at pH 7:      46.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.427 (BCF = 2.673)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.044E+005  hours   (2.935E+004 days)
    Half-Life from Model Lake : 7.684E+006  hours   (3.202E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0146          1.14e+003    1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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