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ChemSpider 2D Image | 5-(4-Heptylphenyl)-2-pyridinecarbonitrile | C19H22N2

5-(4-Heptylphenyl)-2-pyridinecarbonitrile

  • Molecular FormulaC19H22N2
  • Average mass278.391 Da
  • Monoisotopic mass278.178314 Da
  • ChemSpider ID1469550

More details:

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

2-Pyridinecarbonitrile, 5-(4-heptylphenyl)- [ACD/Index Name]
5-(4-Heptylphenyl)-2-pyridincarbonitril [German] [ACD/IUPAC Name]
5-(4-Heptylphenyl)-2-pyridinecarbonitrile [ACD/IUPAC Name]
5-(4-Heptylphényl)-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-(4-Heptylphenyl)pyridine-2-carbonitrile
75753-66-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 439.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 142.4±12.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 10970.07
    ACD/KOC (pH 5.5): 27137.56
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10970.08
    ACD/KOC (pH 7.4): 27137.59
    Polar Surface Area: 37 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 47.1±5.0 dyne/cm
    Molar Volume: 266.9±5.0 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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.144
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -5.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9305
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4200
 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):  0.000399 Pa (2.99E-006 mm Hg)
  Log Koa (Koawin est  ): 11.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00753 
       Octanol/air (Koa) model:  0.0774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2806 E-12 cm3/molecule-sec
      Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.476E+005
      Log Koc:  5.394 

 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 = 3.619 (BCF = 4161)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+004  hours   (1288 days)
    Half-Life from Model Lake : 3.374E+005  hours   (1.406E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.12            22.8         1000       
   Water     5.33            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  41.8            8.1e+003     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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