ChemSpider 2D Image | 3-[(3,4'-Dimethyl-4-biphenylyl)oxy]phthalonitrile | C22H16N2O

3-[(3,4'-Dimethyl-4-biphenylyl)oxy]phthalonitrile

  • Molecular FormulaC22H16N2O
  • Average mass324.375 Da
  • Monoisotopic mass324.126251 Da
  • ChemSpider ID789659

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

1,2-Benzenedicarbonitrile, 3-[(3,4'-dimethyl[1,1'-biphenyl]-4-yl)oxy]- [ACD/Index Name]
3-[(3,4'-Diméthyl-4-biphénylyl)oxy]phtalonitrile [French] [ACD/IUPAC Name]
3-[(3,4'-Dimethyl-4-biphenylyl)oxy]phthalonitril [German] [ACD/IUPAC Name]
3-[(3,4'-Dimethyl-4-biphenylyl)oxy]phthalonitrile [ACD/IUPAC Name]
3-(3,4'-Dimethyl-biphenyl-4-yloxy)-phthalonitrile
3-[(3,4'-dimethyl[1,1'-biphenyl]-4-yl)oxy]phthalonitrile
3-[2-methyl-4-(4-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
352672-35-6 [RN]
AC1LIE16
AGN-PC-0JXUJ7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/13071002 [DBID]
ZINC00482200 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 493.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 186.8±21.6 °C
    Index of Refraction: 1.642
    Molar Refractivity: 96.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8805.87
    ACD/KOC (pH 5.5): 23187.73
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8805.87
    ACD/KOC (pH 7.4): 23187.73
    Polar Surface Area: 57 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 266.6±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-008 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):  0.187
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   1.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4484
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1097  (months      )
   Biowin4 (Primary Survey Model) :   3.1894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6837
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2793 E-12 cm3/molecule-sec
      Half-Life =     1.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.026E+005
      Log Koc:  5.701 

 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 = 3.275 (BCF = 1884)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.958E+005  hours   (2.482E+004 days)
    Half-Life from Model Lake : 6.499E+006  hours   (2.708E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.102           25           1000       
   Water     6.14            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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