ChemSpider 2D Image | Butane-1,2,4-triyl nitrate | C4H7N3O9

Butane-1,2,4-triyl nitrate

  • Molecular FormulaC4H7N3O9
  • Average mass241.113 Da
  • Monoisotopic mass241.018234 Da
  • ChemSpider ID455532

More details:

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

1,2,4-Butanetriol, trinitrate [ACD/Index Name]
1,2,4-Butanetriyl trinitrate [ACD/IUPAC Name]
1,2,4-Butantriyltrinitrat [German] [ACD/IUPAC Name]
229-697-1 [EINECS]
Butane-1,2,4-triyl nitrate
Butane-1,2,4-triyl trinitrate
Trinitrate de 1,2,4-butanetriyle [French] [ACD/IUPAC Name]
1,2,4-Butanetriol trinitrate
1,2,4-Butanetriyl nitrate
  • Gas Chromatography
    • Retention Index (Kovats):

      1728 (estimated with error: 89) NIST Spectra mainlib_11668
      1532 (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: 6659605; 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

Density: 1.6±0.1 g/cm3
Boiling Point: 334.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 162.4±27.1 °C
Index of Refraction: 1.487
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.63
ACD/KOC (pH 5.5): 740.42
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.63
ACD/KOC (pH 7.4): 740.42
Polar Surface Area: 165 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 152.4±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  514.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.531E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.3977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0924
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7482
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 8.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  0.000178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.0141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1899 E-12 cm3/molecule-sec
      Half-Life =     8.989 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 0.843 (BCF = 6.964)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+005  hours   (1.124E+004 days)
    Half-Life from Model Lake : 2.943E+006  hours   (1.226E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0321          216          1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.41e+003 hr


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