ChemSpider 2D Image | N-(3-Acetylphenyl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxamide | C24H19NO4

N-(3-Acetylphenyl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxamide

  • Molecular FormulaC24H19NO4
  • Average mass385.412 Da
  • Monoisotopic mass385.131409 Da
  • ChemSpider ID4090125

More details:

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

1H-2-Benzopyran-6-carboxamide, N-(3-acetylphenyl)-3,4-dihydro-1-oxo-3-phenyl- [ACD/Index Name]
N-(3-Acetylphenyl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromen-6-carboxamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-1-oxo-3-phényl-3,4-dihydro-1H-isochromène-6-carboxamide [French] [ACD/IUPAC Name]
1-Oxo-3-phenyl-isochroman-6-carboxylic acid (3-acetyl-phenyl)-amide
853890-18-3 [RN]
N-(3-acetylphenyl)(1-oxo-3-phenylisochroman-6-yl)carboxamide
N-(3-acetylphenyl)-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide
N-(3-acetylphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
N-(3-acetylphenyl)-1-oxo-3-phenylisochroman-6-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 522.30
    ACD/KOC (pH 5.5): 3069.67
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 522.30
    ACD/KOC (pH 7.4): 3069.65
    Polar Surface Area: 72 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 298.4±3.0 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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.94E-011 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):  6.607
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.066E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -13.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1380
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1872
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0471
 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):  3.92E-009 Pa (2.94E-011 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  765 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7899 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3452
      Log Koc:  3.538 

 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 = 0.945 (BCF = 8.809)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+012  hours   (8.507E+010 days)
    Half-Life from Model Lake : 2.227E+013  hours   (9.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000236        15.3         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.467           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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