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ChemSpider 2D Image | 5-Nitro-2-pyridinamine | C5H5N3O2

5-Nitro-2-pyridinamine

  • Molecular FormulaC5H5N3O2
  • Average mass139.112 Da
  • Monoisotopic mass139.038177 Da
  • ChemSpider ID70280

More details:

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

2-Amino-5-Nitropyridine
2-Pyridinamine, 5-nitro- [ACD/Index Name]
4214-76-0 [RN]
5-Nitro-2-pyridinamin [German] [ACD/IUPAC Name]
5-Nitro-2-pyridinamine [ACD/IUPAC Name]
5-Nitro-2-pyridinamine [French] [ACD/IUPAC Name]
5-nitropyridin-2-amin [German]
5-nitropyridin-2-amine
"2-PYRIDINAMINE, 5-NITRO-"
[4214-76-0] [RN]
More...

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

MFCD00006325 [DBID]
08950_FLUKA [DBID]
A70801_ALDRICH [DBID]
AH-034/32462004 [DBID]
AI3-19226 [DBID]
CCRIS 4693 [DBID]
NSC 23774 [DBID]
NSC23774 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.3±22.3 °C
Index of Refraction: 1.646
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.07
ACD/KOC (pH 5.5): 58.55
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 58.67
Polar Surface Area: 85 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 96.8±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.35E-009 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: -1.85 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -18.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2925
   Biowin2 (Non-Linear Model)     :   0.0740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4753
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  3.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3672 E-12 cm3/molecule-sec
      Half-Life =     2.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.2
      Log Koc:  2.345 

 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+017  hours   (1.062E+016 days)
    Half-Life from Model Lake :  2.78E+018  hours   (1.158E+017 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       6.77e-012       58.8         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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