ChemSpider 2D Image | 1-Oxo-3-phenyl-1H-isochromene-4-carbonitrile | C16H9NO2

1-Oxo-3-phenyl-1H-isochromene-4-carbonitrile

  • Molecular FormulaC16H9NO2
  • Average mass247.248 Da
  • Monoisotopic mass247.063324 Da
  • ChemSpider ID716356

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

1H-2-Benzopyran-4-carbonitrile, 1-oxo-3-phenyl- [ACD/Index Name]
1-Oxo-3-phenyl-1H-isochromen-4-carbonitril [German] [ACD/IUPAC Name]
1-Oxo-3-phenyl-1H-isochromene-4-carbonitrile [ACD/IUPAC Name]
1-Oxo-3-phényl-1H-isochromène-4-carbonitrile [French] [ACD/IUPAC Name]
1-oxo-3-phenylisochromene-4-carbonitrile
2289-04-5 [RN]
AC1LGEEP
AGN-PC-0JWJFC
CHEMBL1313377
CTK7C6792
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-584/41775052 [DBID]
ZINC00335974 [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: 410.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 200.8±15.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 69.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.41
    ACD/KOC (pH 5.5): 1601.25
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.41
    ACD/KOC (pH 7.4): 1601.25
    Polar Surface Area: 50 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 186.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.49E-007 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):  81.16
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.904 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -6.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4659
   Biowin6 (MITI Non-Linear Model):   0.2992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3672
 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):  0.000127 Pa (9.49E-007 mm Hg)
  Log Koa (Koawin est  ): 9.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.000499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.0384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1042 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3483
      Log Koc:  3.542 

 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 = 1.297 (BCF = 19.81)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+005  hours   (8197 days)
    Half-Life from Model Lake : 2.146E+006  hours   (8.942E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0615          7.81         1000       
   Water     16.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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