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Search term: MF = 'C_{12}H_{8}N_{2}O'
ChemSpider 2D Image | 4-(2-Pyridinyloxy)benzonitrile | C12H8N2O

4-(2-Pyridinyloxy)benzonitrile

  • Molecular FormulaC12H8N2O
  • Average mass196.205 Da
  • Monoisotopic mass196.063660 Da
  • ChemSpider ID17927613

More details:

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

270260-33-8 [RN]
4-(2-Pyridinyloxy)benzonitril [German] [ACD/IUPAC Name]
4-(2-Pyridinyloxy)benzonitrile [ACD/IUPAC Name]
4-(2-Pyridinyloxy)benzonitrile [French] [ACD/IUPAC Name]
4-(pyridin-2-yloxy)benzonitrile
Benzonitrile, 4-(2-pyridinyloxy)- [ACD/Index Name]
4-(2-pyridyloxy)benzenecarbonitrile
4-[(Pyridin-2-yl)oxy]benzonitrile
4-pyridin-2-yloxybenzonitrile
BENZONITRILE,4-(2-PYRIDINYLOXY)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 350.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.9±22.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 55.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.37
    ACD/KOC (pH 5.5): 311.51
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.38
    ACD/KOC (pH 7.4): 311.63
    Polar Surface Area: 46 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 58.5±5.0 dyne/cm
    Molar Volume: 159.5±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  218.3
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1423.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -6.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9385
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4276
   Biowin6 (MITI Non-Linear Model):   0.2534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8917
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 8.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5761 E-12 cm3/molecule-sec
      Half-Life =     6.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1524
      Log Koc:  3.183 

 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 = 1.154 (BCF = 14.26)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.03E+004  hours   (2513 days)
    Half-Life from Model Lake :  6.58E+005  hours   (2.742E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.11            163          1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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