ChemSpider 2D Image | 2-(4-Methoxyphenoxy)-3-nitropyridine | C12H10N2O4

2-(4-Methoxyphenoxy)-3-nitropyridine

  • Molecular FormulaC12H10N2O4
  • Average mass246.219 Da
  • Monoisotopic mass246.064056 Da
  • ChemSpider ID2055414

More details:

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

2-(4-Methoxyphenoxy)-3-nitropyridin [German] [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)-3-nitropyridine [ACD/IUPAC Name]
2-(4-Méthoxyphénoxy)-3-nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2-(4-methoxyphenoxy)-3-nitro- [ACD/Index Name]
[76893-48-6] [RN]
1-Methoxy-4-[(3-nitropyridin-2-yl)oxy]benzene
4-[(3-Nitropyridin-2-yl)oxy]anisole
4-[(3-Nitropyridin-2-yl)oxy]anisole, 1-Methoxy-4-[(3-nitropyridin-2-yl)oxy]benzene
4-[(3-Nitropyridin-2-yl)oxy]anisole; 1-Methoxy-4-[(3-nitropyridin-2-yl)oxy]benzene
76893-48-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_002167 [DBID]
ZINC00132647 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 368.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 176.9±26.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.86
    ACD/KOC (pH 5.5): 240.16
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.86
    ACD/KOC (pH 7.4): 240.16
    Polar Surface Area: 77 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 189.1±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-006  (Modified Grain method)
    Subcooled liquid VP: 5.06E-005 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):  231.9
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1144.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.4656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1550  (months      )
   Biowin4 (Primary Survey Model) :   3.5196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2069
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8715
 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):  0.00675 Pa (5.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  0.00152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7467 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2152
      Log Koc:  3.333 

 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 = 0.778 (BCF = 6.001)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.801E+006  hours   (1.167E+005 days)
    Half-Life from Model Lake : 3.056E+007  hours   (1.273E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0025          14.5         1000       
   Water     25              1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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