ChemSpider 2D Image | 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine | C15H16N2O3

5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID11254456

More details:

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

4-2-(5-ethyl-2-pyridinyl)ethoxy nitrobenzene
5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridin [German] [ACD/IUPAC Name]
5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine [ACD/IUPAC Name]
5-Éthyl-2-[2-(4-nitrophénoxy)éthyl]pyridine [French] [ACD/IUPAC Name]
85583-54-6 [RN]
Pyridine, 5-ethyl-2-[2-(4-nitrophenoxy)ethyl]- [ACD/Index Name]
(4-[2-(5-Ethyl-2-pyridyl)ethoxy]nitrobenzene)
[85583-54-6] [RN]
1-[2-(5-ethyl(2-pyridyl))ethoxy]-4-nitrobenzene
4-(2-(5-Ethyl-2-pyridyl)ethoxy) nitrobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 225.6±27.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 139.79
    ACD/KOC (pH 5.5): 1043.13
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.75
    ACD/KOC (pH 7.4): 1669.63
    Polar Surface Area: 68 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 228.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  62.17
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-010  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.248E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3995
   Biowin2 (Non-Linear Model)     :   0.1677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0058  (months      )
   Biowin4 (Primary Survey Model) :   3.2678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1279
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4759
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1858 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.153E+004
      Log Koc:  4.499 

 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 = 2.334 (BCF = 215.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.943E+005  hours   (1.643E+004 days)
    Half-Life from Model Lake : 4.302E+006  hours   (1.793E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0118          16.9         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.26            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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