ChemSpider 2D Image | 5-Ethyl-2-[4-(4-ethylcyclohexyl)phenyl]pyridine | C21H27N

5-Ethyl-2-[4-(4-ethylcyclohexyl)phenyl]pyridine

  • Molecular FormulaC21H27N
  • Average mass293.446 Da
  • Monoisotopic mass293.214355 Da
  • ChemSpider ID2379667

More details:

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

5-Ethyl-2-[4-(4-ethylcyclohexyl)phenyl]pyridin [German] [ACD/IUPAC Name]
5-Ethyl-2-[4-(4-ethylcyclohexyl)phenyl]pyridine [ACD/IUPAC Name]
5-Ethyl-2-[4-(4-ethyl-cyclohexyl)-phenyl]-pyridine
5-Éthyl-2-[4-(4-éthylcyclohexyl)phényl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 5-ethyl-2-[4-(4-ethylcyclohexyl)phenyl]- [ACD/Index Name]
312914-73-1 [RN]

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

BAS 01123702 [DBID]
ZINC03899389 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 422.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 181.0±18.4 °C
    Index of Refraction: 1.538
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.16
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 44203.90
    ACD/KOC (pH 5.5): 67966.73
    ACD/LogD (pH 7.4): 6.57
    ACD/BCF (pH 7.4): 58225.32
    ACD/KOC (pH 7.4): 89525.70
    Polar Surface Area: 13 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 299.5±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-007  (Modified Grain method)
    Subcooled liquid VP: 5.31E-006 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):  0.007332
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-006  atm-m3/mole
   Group Method:   1.41E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -3.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5626
   Biowin2 (Non-Linear Model)     :   0.1622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1868  (months      )
   Biowin4 (Primary Survey Model) :   3.2686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0322
 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):  0.000708 Pa (5.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  0.0458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4740 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.612E+005
      Log Koc:  5.664 

 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 = 4.354 (BCF = 2.262e+004)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      713.1  hours   (29.71 days)
    Half-Life from Model Lake :       7923  hours   (330.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.101           13.2         1000       
   Water     1.45            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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