ChemSpider 2D Image | 5-Chloro-2-hydrazinyl-3-nitropyridine | C5H5ClN4O2

5-Chloro-2-hydrazinyl-3-nitropyridine

  • Molecular FormulaC5H5ClN4O2
  • Average mass188.572 Da
  • Monoisotopic mass188.010101 Da
  • ChemSpider ID10563857

More details:

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

22353-46-4 [RN]
5-Chlor-2-hydrazino-3-nitropyridin [German] [ACD/IUPAC Name]
5-Chloro-2-hydrazino-3-nitropyridine [French] [ACD/IUPAC Name]
5-Chloro-2-hydrazinyl-3-nitropyridine
(5-chloro-3-nitropyridin-2-yl)hydrazine
(5-Chloro-3-nitro-pyridin-2-yl)-hydrazine
1-(5-chloro-3-nitropyridin-2-yl)hydrazine
5-Chloro-2-hydrazino-3-nitro-pyridine
MFCD10000082
Pyridine, 5-chloro-2-hydrazinyl-3-nitro-

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 325.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.4±27.9 °C
    Index of Refraction: 1.712
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.89
    ACD/KOC (pH 5.5): 108.37
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.40
    Polar Surface Area: 97 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 82.6±3.0 dyne/cm
    Molar Volume: 113.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000813 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):  3972
       log Kow used: 1.29 (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 :   6.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0157
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1921  (months      )
   Biowin4 (Primary Survey Model) :   3.2832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6700
 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):  0.108 Pa (0.000813 mm Hg)
  Log Koa (Koawin est  ): 11.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000999 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0373 E-12 cm3/molecule-sec
      Half-Life =   287.065 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165
      Log Koc:  2.217 

 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 = 0.292 (BCF = 1.957)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+009  hours   (5.03E+007 days)
    Half-Life from Model Lake : 1.317E+010  hours   (5.487E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.57e-006       6.89e+003    1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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