ChemSpider 2D Image | 2-(4-Methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid | C20H13NO4

2-(4-Methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid

  • Molecular FormulaC20H13NO4
  • Average mass331.322 Da
  • Monoisotopic mass331.084473 Da
  • ChemSpider ID617744

More details:

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

1H-Benz[de]isoquinoline-6-carboxylic acid, 2,3-dihydro-2-(4-methylphenyl)-1,3-dioxo- [ACD/Index Name]
2-(4-Methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isochinolin-6-carbonsäure [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid [ACD/IUPAC Name]
Acide 2-(4-méthylphényl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoléine-6-carboxylique [French] [ACD/IUPAC Name]
1,3-dioxo-2-(p-tolyl)-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
1,3-Dioxo-2-p-tolyl-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
3-(4-methylphenyl)-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-8-carboxylic acid
333351-49-8 [RN]
MFCD01165611

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

BAS 00789090 [DBID]
BIM-0028605.P001 [DBID]
CBMicro_028572 [DBID]
EU-0074308 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 631.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 335.6±31.5 °C
    Index of Refraction: 1.730
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.74
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.50
    Polar Surface Area: 75 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 229.7±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  1.32
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8213
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2188
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1290
 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):  5.61E-009 Pa (4.21E-011 mm Hg)
  Log Koa (Koawin est  ): 14.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  534 
       Octanol/air (Koa) model:  71.1 
   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 =  18.5147 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.932 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    :  117.1
      Log Koc:  2.068 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.348E+009  hours   (3.895E+008 days)
    Half-Life from Model Lake :  1.02E+011  hours   (4.249E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0298          13.9         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.39            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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