ChemSpider 2D Image | 4-((3-formylpyridin-2-yl)oxy)benzonitrile | C13H8N2O2

4-((3-formylpyridin-2-yl)oxy)benzonitrile

  • Molecular FormulaC13H8N2O2
  • Average mass224.215 Da
  • Monoisotopic mass224.058578 Da
  • ChemSpider ID1222966

More details:

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

4-((3-formylpyridin-2-yl)oxy)benzonitrile
4-[(3-Formyl-2-pyridinyl)oxy]benzenecarbonitrile
4-[(3-Formyl-2-pyridinyl)oxy]benzonitril [German] [ACD/IUPAC Name]
4-[(3-Formyl-2-pyridinyl)oxy]benzonitrile [ACD/IUPAC Name]
4-[(3-Formyl-2-pyridinyl)oxy]benzonitrile [French] [ACD/IUPAC Name]
866049-85-6 [RN]
Benzonitrile, 4-[(3-formyl-2-pyridinyl)oxy]- [ACD/Index Name]
MFCD03305730 [MDL number]
[866049-85-6] [RN]
2-(4-Cyanophenoxy)nicotinaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01394923 [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: 397.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.4±26.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 60.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.38
    ACD/KOC (pH 5.5): 222.86
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.39
    ACD/KOC (pH 7.4): 222.87
    Polar Surface Area: 63 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 64.1±5.0 dyne/cm
    Molar Volume: 172.5±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  1418
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4585.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.577E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -8.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2098
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7474
   Biowin6 (MITI Non-Linear Model):   0.6757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1097
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.00345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9797 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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 = 0.290 (BCF = 1.949)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+007  hours   (1.078E+006 days)
    Half-Life from Model Lake : 2.821E+008  hours   (1.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000425        14.3         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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