ChemSpider 2D Image | trimethylene nitrate | C3H6N2O6

trimethylene nitrate

  • Molecular FormulaC3H6N2O6
  • Average mass166.089 Da
  • Monoisotopic mass166.022583 Da
  • ChemSpider ID86890

More details:

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

1,3-Propandiyldinitrat [German] [ACD/IUPAC Name]
1,3-Propanediol dinitrate
1,3-Propanediol, dinitrate [ACD/Index Name]
1,3-Propanediyl dinitrate [ACD/IUPAC Name]
Dinitrate de 1,3-propanediyle [French] [ACD/IUPAC Name]
Propane-1,3-diyl dinitrate
Trimethylene dinitrate
trimethylene nitrate
1,3-bis-(nitrooxy)propane
1,3-Propanediol, dinitrate (8CI)(9CI)
More...

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

NSC 62613 [DBID]
NSC62613 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1235 (estimated with error: 89) NIST Spectra mainlib_6354

    • Retention Index (Normal Alkane):

      1093 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; Start time: 3 min; CAS no: 3457907; Active phase: DB-1; Data type: Normal alkane RI; Authors: Schneider, M.; Ballschniter, K., Separation of Diastereomeric and Enentiomeric Alkyl Nitrates - Systematic Approach to Chiral Discrimination on Cyclodextrin LIPODEX-D, Chem. Eur. J., 2(5), 1996, 539-544.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 234.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 118.8±24.6 °C
Index of Refraction: 1.454
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.14
ACD/KOC (pH 5.5): 219.92
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.14
ACD/KOC (pH 7.4): 219.92
Polar Surface Area: 110 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 116.3±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2441
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1946.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.6571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.2728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 6.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  2.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  2.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8493 E-12 cm3/molecule-sec
      Half-Life =    12.594 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.580 (BCF = 3.802)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      802.3  hours   (33.43 days)
    Half-Life from Model Lake :       8861  hours   (369.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.91            302          1000       
   Water     32.9            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 462 hr

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