ChemSpider 2D Image | 4-(2,6-Dimethylphenoxy)phthalonitrile | C16H12N2O

4-(2,6-Dimethylphenoxy)phthalonitrile

  • Molecular FormulaC16H12N2O
  • Average mass248.279 Da
  • Monoisotopic mass248.094955 Da
  • ChemSpider ID827492

More details:






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

1,2-Benzenedicarbonitrile, 4-(2,6-dimethylphenoxy)- [ACD/Index Name]
221302-75-6 [RN]
4-(2,6-Diméthylphénoxy)phtalonitrile [French] [ACD/IUPAC Name]
4-(2,6-Dimethylphenoxy)phthalonitril [German] [ACD/IUPAC Name]
4-(2,6-Dimethylphenoxy)phthalonitrile [ACD/IUPAC Name]
4-(2',6'-Dimethylphenoxy)phthalonitrile
[221302-75-6] [RN]
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
4-(2,6-Dimethyl-phenoxy)-phthalonitrile
7-Ethoxy-7-oxoheptanoic acid [ACD/IUPAC Name]
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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: 407.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 162.3±21.6 °C
Index of Refraction: 1.605
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.18
ACD/KOC (pH 5.5): 4094.80
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.18
ACD/KOC (pH 7.4): 4094.80
Polar Surface Area: 57 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 207.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-007  (Modified Grain method)
    Subcooled liquid VP: 8.56E-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):  16.45
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4846
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4443
   Biowin6 (MITI Non-Linear Model):   0.1800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3020
 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):  0.00114 Pa (8.56E-006 mm Hg)
  Log Koa (Koawin est  ): 9.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0867 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.0825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0131 E-12 cm3/molecule-sec
      Half-Life =     1.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 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 = 1.917 (BCF = 82.55)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.137E+004  hours   (1724 days)
    Half-Life from Model Lake : 4.515E+005  hours   (1.881E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.147           28.5         1000       
   Water     12.8            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.733           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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