ChemSpider 2D Image | 3,5-Pyridinediylbis(carbonylimino-2,1-ethanediyl) dinitrate | C11H13N5O8

3,5-Pyridinediylbis(carbonylimino-2,1-ethanediyl) dinitrate

  • Molecular FormulaC11H13N5O8
  • Average mass343.250 Da
  • Monoisotopic mass343.076416 Da
  • ChemSpider ID159827

More details:

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

3,5-Pyridindiylbis(carbonylimino-2,1-ethandiyl)dinitrat [German] [ACD/IUPAC Name]
3,5-Pyridinedicarboxamide, N3,N5-bis[2-(nitrooxy)ethyl]- [ACD/Index Name]
3,5-Pyridinediylbis(carbonylimino-2,1-ethanediyl) dinitrate [ACD/IUPAC Name]
Dinitrate de 3,5-pyridinediylbis(carbonylimino-2,1-éthanediyle) [French] [ACD/IUPAC Name]
3,5-Bis((2'-nitroxyethyl)aminocarbonyl)pyridine
3,5-Pyridinedicarboxamide, N,N'-bis(2-(nitrooxy)ethyl)-
66886-77-9 [RN]

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

SG 114 [DBID]
SG-114 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.82
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.83
Polar Surface Area: 181 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 234.6±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-012  (Modified Grain method)
    Subcooled liquid VP: 7.33E-010 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):  298.3
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8696e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -17.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8499
   Biowin2 (Non-Linear Model)     :   0.8675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1180  (months      )
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1591
 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):  9.77E-008 Pa (7.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  5.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4094 E-12 cm3/molecule-sec
      Half-Life =     4.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.8
      Log Koc:  2.593 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.351E+015  hours   (3.896E+014 days)
    Half-Life from Model Lake :  1.02E+017  hours   (4.25E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.61e-009       107          1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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