ChemSpider 2D Image | 2-Hydrazino-3,5-dinitropyridine | C5H5N5O4

2-Hydrazino-3,5-dinitropyridine

  • Molecular FormulaC5H5N5O4
  • Average mass199.124 Da
  • Monoisotopic mass199.034149 Da
  • ChemSpider ID2360800

More details:

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

2-Hydrazino-3,5-dinitropyridin [German] [ACD/IUPAC Name]
2-Hydrazino-3,5-dinitropyridine [ACD/IUPAC Name]
2-Hydrazino-3,5-dinitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2-hydrazinyl-3,5-dinitro- [ACD/Index Name]
(3,5-Dinitro-pyridin-2-yl)-hydrazine
13250-43-6 [RN]
3,5-Dinitro-2-pyridylhydrazine

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

BAS 00415416 [DBID]
ZINC04712893 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 391.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.4±27.9 °C
Index of Refraction: 1.748
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.92
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.92
Polar Surface Area: 143 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 103.7±3.0 dyne/cm
Molar Volume: 113.0±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-013  (Modified Grain method)
    Subcooled liquid VP: 6.51E-011 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):  1e+006
       log Kow used: -1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.74  (KowWin est)
  Log Kaw used:  -23.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4701
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6345
 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):  8.68E-009 Pa (6.51E-011 mm Hg)
  Log Koa (Koawin est  ): 21.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  346 
       Octanol/air (Koa) model:  2.44E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0113 E-12 cm3/molecule-sec
      Half-Life =   944.541 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.1
      Log Koc:  2.702 

 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: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+022  hours   (7.703E+020 days)
    Half-Life from Model Lake : 2.017E+023  hours   (8.404E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.24e-014       2.27e+004    1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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