Found 1 result

Search term: [N+](=O)([O-])C1=NC=CC=C1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 2-Nitropyridine | C5H4N2O2

2-Nitropyridine

  • Molecular FormulaC5H4N2O2
  • Average mass124.098 Da
  • Monoisotopic mass124.027275 Da
  • ChemSpider ID25139

More details:






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

2-Nitropyridin [German] [ACD/IUPAC Name]
2-Nitropyridine [ACD/IUPAC Name]
2-Nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2-nitro- [ACD/Index Name]
[15009-91-3]
15009-91-3 [RN]
2-NITRO-5-BROMO-(TRIFLUOROMETHYL)BENZENE
2-nitro-pyridine
2-NITROPYRIDINE|2-NITROPYRIDINE
56778-64-4 [RN]
More...

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

NSC 159025 [DBID]
NSC129217 [DBID]
NSC159025 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 257.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 109.3±19.8 °C
Index of Refraction: 1.567
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 46.36
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 46.36
Polar Surface Area: 59 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 94.5±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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-007 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: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4177e+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 :   7.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.255E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.58  (KowWin est)
  Log Kaw used:  -15.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5334
   Biowin2 (Non-Linear Model)     :   0.3999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.3078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6577
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  20.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0791 E-12 cm3/molecule-sec
      Half-Life =   135.214 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.6
      Log Koc:  2.135 

 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: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.516E+013  hours   (3.548E+012 days)
    Half-Life from Model Lake :  9.29E+014  hours   (3.871E+013 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       1.07e-009       3.24e+003    1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form