ChemSpider 2D Image | 4-(4-Formylphenoxy)phthalonitrile | C15H8N2O2

4-(4-Formylphenoxy)phthalonitrile

  • Molecular FormulaC15H8N2O2
  • Average mass248.236 Da
  • Monoisotopic mass248.058578 Da
  • ChemSpider ID1012964

More details:

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

1,2-Benzenedicarbonitrile, 4-(4-formylphenoxy)- [ACD/Index Name]
4-(4-formylphenoxy)benzene-1,2-dicarbonitrile
4-(4-Formylphénoxy)phtalonitrile [French] [ACD/IUPAC Name]
4-(4-Formylphenoxy)phthalonitril [German] [ACD/IUPAC Name]
4-(4-Formylphenoxy)phthalonitrile [ACD/IUPAC Name]
38791-59-2 [RN]
4-(4-Formyl-phenoxy)-phthalonitrile
AGN-PC-0K1XWN
CTK7H9472
MFCD00430444 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/33220053 [DBID]
ZINC00966756 [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: 463.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 202.0±18.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 67.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.76
    ACD/KOC (pH 5.5): 748.79
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.76
    ACD/KOC (pH 7.4): 748.79
    Polar Surface Area: 74 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 66.5±5.0 dyne/cm
    Molar Volume: 189.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  47.4
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-011  atm-m3/mole
   Group Method:   1.02E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.441E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -8.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6599
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7811
   Biowin6 (MITI Non-Linear Model):   0.6758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4687
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9215 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  961
      Log Koc:  2.983 

 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 = 1.503 (BCF = 31.81)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.044E+006  hours   (3.768E+005 days)
    Half-Life from Model Lake : 9.866E+007  hours   (4.111E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00104         14.3         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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