ChemSpider 2D Image | 4,5-Bis(benzyloxy)phthalonitrile | C22H16N2O2

4,5-Bis(benzyloxy)phthalonitrile

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID8982368

More details:

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

1,2-Benzenedicarbonitrile, 4,5-bis(phenylmethoxy)- [ACD/Index Name]
206995-45-1 [RN]
4,5-Bis(benzyloxy)phtalonitrile [French] [ACD/IUPAC Name]
4,5-Bis(benzyloxy)phthalonitril [German] [ACD/IUPAC Name]
4,5-Bis(benzyloxy)phthalonitrile [ACD/IUPAC Name]
1,2-Benzenedicarbonitrile,4,5-bis(phenylmethoxy)-
4,5-BIS(BENZYLOXY)BENZENE-1,2-DICARBONITRILE
4,5-bis(Phenylmethoxy)-1,2-Benzenedicarbonitrile
4,5-BIS-(PHENYLMETHOXY)-1,2-BENZENEDICARBONITRILE
MFCD08460229 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 215.2±23.0 °C
Index of Refraction: 1.636
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1292.91
ACD/KOC (pH 5.5): 5872.98
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1292.91
ACD/KOC (pH 7.4): 5872.98
Polar Surface Area: 66 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 273.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  1.104
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   4.06E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7195
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2100  (months      )
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2205
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4686
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 13.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  7.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5149 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.624E+005
      Log Koc:  5.419 

 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 = 2.494 (BCF = 311.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.661E+007  hours   (1.109E+006 days)
    Half-Life from Model Lake : 2.902E+008  hours   (1.209E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00644         11.9         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.62            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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