ChemSpider 2D Image | Diethyl 2,5-dinitrohexanedioate | C10H16N2O8

Diethyl 2,5-dinitrohexanedioate

  • Molecular FormulaC10H16N2O8
  • Average mass292.243 Da
  • Monoisotopic mass292.090668 Da
  • ChemSpider ID10541264

More details:

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

2,5-Dinitrohexanedioate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,5-dinitrohexanedioate [ACD/IUPAC Name]
Diethyl-2,5-dinitrohexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 2,5-dinitro-, diethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 150.0±29.9 °C
Index of Refraction: 1.475
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.93
ACD/KOC (pH 5.5): 65.68
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 226.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  42.01
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5033.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9568
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8338  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6273
   Biowin6 (MITI Non-Linear Model):   0.6315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7929
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 13.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  3.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9050 E-12 cm3/molecule-sec
      Half-Life =     2.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.4
      Log Koc:  1.711 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.734E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.358  hours  
  Kb Half-Life at pH 7:       1.399  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.212 (BCF = 16.3)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+009  hours   (7.407E+007 days)
    Half-Life from Model Lake : 1.939E+010  hours   (8.081E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.03e-005       65.7         1000       
   Water     18.8            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 752 hr

Click to predict properties on the Chemicalize site


Advertisement