ChemSpider 2D Image | 4-Nitro-3-picoline N-oxide | C6H6N2O3

4-Nitro-3-picoline N-oxide

  • Molecular FormulaC6H6N2O3
  • Average mass154.123 Da
  • Monoisotopic mass154.037842 Da
  • ChemSpider ID63801

More details:

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

1-Oxyde de 3-méthyl-4-nitropyridine [French] [ACD/IUPAC Name]
214-050-8 [EINECS]
3-methyl-4-nitropyridin-1-ium-1-olate
3-Methyl-4-nitropyridin-1-oxid [German] [ACD/IUPAC Name]
3-Methyl-4-nitropyridine 1-oxide [ACD/IUPAC Name]
3-Methyl-4-nitropyridine N-Oxide
3-methyl-4-nitropyridine-N-oxide
3-Picoline, 4-nitro-, 1-oxide (8CI)
4-Nitro-3-picoline N-oxide
4-Nitro-3-picoline, 1-oxide
More...

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

34OB5D19MK [DBID]
MFCD00014626 [DBID]
UT5775000 [DBID]
370061_SIAL [DBID]
AC-907/25014118 [DBID]
AI3-60201 [DBID]
BRN 0140157 [DBID]
CCRIS 1143 [DBID]
CCRIS 4693 [DBID]
Jsp000674 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 383.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 185.4±22.3 °C
Index of Refraction: 1.585
Molar Refractivity: 37.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.44
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.44
Polar Surface Area: 71 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 113.1±7.0 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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000351  (Modified Grain method)
    Subcooled liquid VP: 0.00165 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):  7563
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7820.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4233
   Biowin2 (Non-Linear Model)     :   0.2450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3967 E-12 cm3/molecule-sec
      Half-Life =    26.961 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.698E+004  hours   (3207 days)
    Half-Life from Model Lake : 8.399E+005  hours   (3.499E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.127           647          1000       
   Water     43.6            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 998 hr

Click to predict properties on the Chemicalize site


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