ChemSpider 2D Image | Eritrityl tetranitrate | C4H6N4O12

Eritrityl tetranitrate

  • Molecular FormulaC4H6N4O12
  • Average mass302.110 Da
  • Monoisotopic mass301.998230 Da
  • ChemSpider ID4447608
  • defined stereocentres - 2 of 2 defined stereocentres


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

(2R,3S)-3,4-Bis(nitrooxy)butane-1,2-diyl dinitrate
(2S,3R)-3,4-Bis(nitrooxy)-1,2-butandiyldinitrat [German] [ACD/IUPAC Name]
(2S,3R)-3,4-Bis(nitrooxy)-1,2-butanediyl dinitrate [ACD/IUPAC Name]
(2S,3R)-3,4-bis(nitrooxy)butane-1,2-diyl dinitrate
(R*,S*)-1,2,3,4-Butanetetroltetranitrate
1,2,3,4-Butanetetrol, tetranitrate, (2R,3S)- [ACD/Index Name]
230-734-9 [EINECS]
7297-25-8 [RN]
Cardilate
Cardiloid
More...

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

CHEBI:60072 [DBID]
NSC-106566 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 381.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 178.8±29.9 °C
Index of Refraction: 1.512
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.01
ACD/KOC (pH 5.5): 1327.97
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.01
ACD/KOC (pH 7.4): 1327.97
Polar Surface Area: 220 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 171.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-005  (Modified Grain method)
    MP  (exp database):  61 deg C
    Subcooled liquid VP: 0.000133 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):  311.5
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -9.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.2173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1892
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5564
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 11.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  0.0469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4612 E-12 cm3/molecule-sec
      Half-Life =     7.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.9
      Log Koc:  2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.728 (BCF = 5.34)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+008  hours   (4.675E+006 days)
    Half-Life from Model Lake : 1.224E+009  hours   (5.1E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       9.22e-005       176          1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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