ChemSpider 2D Image | 1-(5-NITRO-2-PYRIDYL)-1,4-DIAZEPANE | C10H14N4O2

1-(5-NITRO-2-PYRIDYL)-1,4-DIAZEPANE

  • Molecular FormulaC10H14N4O2
  • Average mass222.244 Da
  • Monoisotopic mass222.111679 Da
  • ChemSpider ID2018737

More details:

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

1-(5-Nitro-2-pyridinyl)-1,4-diazepan [German] [ACD/IUPAC Name]
1-(5-Nitro-2-pyridinyl)-1,4-diazepane [ACD/IUPAC Name]
1-(5-Nitro-2-pyridinyl)-1,4-diazépane [French] [ACD/IUPAC Name]
1-(5-NITRO-2-PYRIDYL)-1,4-DIAZEPANE
1-(5-Nitropyridin-2-yl)-1,4-diazepane
1-(5-Nitropyridin-2-yl)homopiperazine
1H-1,4-Diazepine, hexahydro-1-(5-nitro-2-pyridinyl)- [ACD/Index Name]
287114-27-6 [RN]
1-(5-nitro-2-pyridyl)-1,4-diazaperhydroepine
1-(5-Nitropyrid-2-yl)homopiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_000445 [DBID]
MFCD01311911 [DBID]
MFCD08704666 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): -2.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 74 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 180.5±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-013  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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: -0.89 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -21.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4353
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7445
 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):  6.85E-009 Pa (5.14E-011 mm Hg)
  Log Koa (Koawin est  ): 20.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  438 
       Octanol/air (Koa) model:  3.6E+007 
   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 = 113.0948 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   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    :  3031
      Log Koc:  3.482 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.069E+019  hours   (1.695E+018 days)
    Half-Life from Model Lake : 4.439E+020  hours   (1.85E+019 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       7.58e-012       2.27         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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