ChemSpider 2D Image | 1,2-Propanediyl dinitrate | C3H6N2O6

1,2-Propanediyl dinitrate

  • Molecular FormulaC3H6N2O6
  • Average mass166.089 Da
  • Monoisotopic mass166.022583 Da
  • ChemSpider ID21472

More details:






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

1,2-Propandiyldinitrat [German] [ACD/IUPAC Name]
1,2-Propanediol, dinitrate [ACD/Index Name]
1,2-Propanediyl dinitrate [ACD/IUPAC Name]
229-180-0 [EINECS]
Dinitrate de 1,2-propanediyle [French] [ACD/IUPAC Name]
propane-1,2-diyl bisnitratato(2-)
Propane-1,2-diyl dinitrate
propylene glycol dinitrate
1,2-bis-nitrooxy-propane
1,2-Propanediol dinitrate
More...

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

BRN 1709968 [DBID]
HSDB 6823 [DBID]
NSC 62614 [DBID]
NSC62614 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a disagreeable odor. [Note: A solid below 18F.] NIOSH TY6300000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TY6300000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TY6300000
    • Symptoms:

      Irritation eyes; conjunctivitis; methemoglobinemia; headache, impaired balance, visual disturbance; in animals: liver, kidney damage NIOSH TY6300000
    • Target Organs:

      Eyes, central nervous system, blood, liver, kidneys NIOSH TY6300000
    • Incompatibility:

      Ammonia compounds, amines, oxidizers, reducing agents, combustible materials [Note: Similar to Ethylene glycol dinitrate in explosion potential.] NIOSH TY6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH TY6300000
    • Exposure Limits:

      NIOSH REL : TWA 0.05 ppm (0.3 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH TY6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      1171 (estimated with error: 89) NIST Spectra mainlib_6353
    • Retention Index (Normal Alkane):

      1004 (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: 6423434; 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

Density: 1.4±0.1 g/cm3
Boiling Point: 206.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 98.5±21.8 °C
Index of Refraction: 1.451
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.55
ACD/KOC (pH 5.5): 248.14
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.55
ACD/KOC (pH 7.4): 248.14
Polar Surface Area: 110 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 116.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.378  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  3.78E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2821
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3261.9 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]:  2.928E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -4.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.004
      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)    :   0.2172
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  50.4 Pa (0.378 mm Hg)
  Log Koa (Koawin est  ): 6.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-008 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-006 
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  1.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7702 E-12 cm3/molecule-sec
      Half-Life =    13.887 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.523 (BCF = 3.337)
       log Kow used: 1.59 (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:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       5.04            333          1000       
   Water     33.7            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 458 hr




                    

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