ChemSpider 2D Image | 2-Phenyl-1-benzofuran-5-carbonitrile | C15H9NO

2-Phenyl-1-benzofuran-5-carbonitrile

  • Molecular FormulaC15H9NO
  • Average mass219.238 Da
  • Monoisotopic mass219.068420 Da
  • ChemSpider ID9565266

More details:






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

2-Phenyl-1-benzofuran-5-carbonitril [German] [ACD/IUPAC Name]
2-Phenyl-1-benzofuran-5-carbonitrile [ACD/IUPAC Name]
2-Phényl-1-benzofurane-5-carbonitrile [French] [ACD/IUPAC Name]
5-Benzofurancarbonitrile, 2-phenyl- [ACD/Index Name]
2-Phenylbenzofuran-5-carbonitrile
5-Cyano-2-phenyl-benzo[b]furan
79008-77-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 397.8±22.0 °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±22.3 °C
Index of Refraction: 1.673
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.72
ACD/KOC (pH 5.5): 3853.83
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.72
ACD/KOC (pH 7.4): 3853.83
Polar Surface Area: 37 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 176.3±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  9.732
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.928E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -4.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0783
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 8.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.00868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7048 E-12 cm3/molecule-sec
      Half-Life =     1.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.232E+004
      Log Koc:  4.349 

 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 = 2.264 (BCF = 183.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2230  hours   (92.92 days)
    Half-Life from Model Lake : 2.445E+004  hours   (1019 days)

 Removal In Wastewater Treatment:
    Total removal:              23.73  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.44  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.616           26.4         1000       
   Water     15.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.62            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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