ChemSpider 2D Image | Trimethylolethane trinitrate | C5H9N3O9

Trimethylolethane trinitrate

  • Molecular FormulaC5H9N3O9
  • Average mass255.140 Da
  • Monoisotopic mass255.033875 Da
  • ChemSpider ID68895

More details:

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

1,1,1-Trimethylolethane trinitrate
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, trinitrate
1,3-Propanediol, 2-methyl-2-[(nitrooxy)methyl]-, dinitrate (ester) [ACD/Index Name]
221-214-2 [EINECS]
2-methyl-2-[(nitrooxy)methyl]propane-1,3-diyl dinitrate
2-Methyl-3-(nitrooxy)-2-[(nitrooxy)methyl]propyl nitrate [ACD/IUPAC Name]
2-methyl-3-(nitrooxy)-2-[(nitrooxy)methyl]propyl nitrate (non-preferred name)
2-Methyl-3-(nitrooxy)-2-[(nitrooxy)methyl]propylnitrat [German] [ACD/IUPAC Name]
3032-55-1 [RN]
Metriol trinitrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1714870 [DBID]
CCRIS 3788 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1807 (estimated with error: 89) NIST Spectra mainlib_12434
      1529 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 3032551; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 343.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 159.6±28.5 °C
Index of Refraction: 1.487
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.65
ACD/KOC (pH 5.5): 1125.96
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.65
ACD/KOC (pH 7.4): 1125.96
Polar Surface Area: 165 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 168.5±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000453  (Modified Grain method)
    Subcooled liquid VP: 0.00142 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):  176.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  516 mg/L (19 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.07 mg/L
    Wat Sol (Exper. database match) =  516.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4421
   Biowin2 (Non-Linear Model)     :   0.0881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5003
 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):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 9.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  0.000387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.03 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3851 E-12 cm3/molecule-sec
      Half-Life =     7.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.3
      Log Koc:  2.581 

 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 = 1.192 (BCF = 15.56)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+005  hours   (8717 days)
    Half-Life from Model Lake : 2.283E+006  hours   (9.51E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0367          185          1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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