ChemSpider 2D Image | 3P3G498O9T | C3H6N2O7

3P3G498O9T

  • Molecular FormulaC3H6N2O7
  • Average mass182.089 Da
  • Monoisotopic mass182.017502 Da
  • ChemSpider ID11700

More details:






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

1,2,3-propanetriol 1,3-dinitrate
1,2,3-Propanetriol, 1,3-dinitrate [ACD/Index Name]
1,2,3-Propanetriol, 1,3-dinitrate (9CI)
2-Hydroxy-1,3-propandiyldinitrat [German] [ACD/IUPAC Name]
2-Hydroxy-1,3-propanediyl dinitrate [ACD/IUPAC Name]
3P3G498O9T
623-87-0 [RN]
Dinitrate de 2-hydroxy-1,3-propanediyle [French] [ACD/IUPAC Name]
GLYCERYL 1,3-DINITRATE
(2-hydroxy-3-nitrooxypropyl) nitrate
More...

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

BRN 1784163 [DBID]
c0063 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 170.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.3±6.0 kJ/mol
Flash Point: 56.8±23.2 °C
Index of Refraction: 1.489
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 80.20
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 80.20
Polar Surface Area: 130 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 114.2±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) =  0.12
    Log Kow (Exper. database match) =  0.71
       Exper. Ref:  Kikkoji,T et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    MP  (exp database):  26 deg C
    BP  (exp database):  148 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.00149 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):  1.331e+004
       log Kow used: 0.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.84e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86878 mg/L
    Wat Sol (Exper. database match) =  78400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (exp database)
  Log Kaw used:  -8.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8196
   Biowin2 (Non-Linear Model)     :   0.8236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3797
   Biowin6 (MITI Non-Linear Model):   0.2753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8550
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 9.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.000895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2235 E-12 cm3/molecule-sec
      Half-Life =     8.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (expkow database)

 Volatilization from Water:
    Henry LC:  3.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+007  hours   (9.569E+005 days)
    Half-Life from Model Lake : 2.505E+008  hours   (1.044E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000788        210          1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr




                    

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