ChemSpider 2D Image | Methyl 4-(5-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)benzoate | C20H12BrNO4

Methyl 4-(5-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)benzoate

  • Molecular FormulaC20H12BrNO4
  • Average mass410.218 Da
  • Monoisotopic mass408.994965 Da
  • ChemSpider ID1027830

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

4-(5-Bromo-1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(5-bromo-1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-, methyl ester [ACD/Index Name]
Methyl 4-(5-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)benzoate [ACD/IUPAC Name]
Methyl-4-(5-brom-1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)benzoat [German] [ACD/IUPAC Name]
352683-17-1 [RN]
4-(5-Bromo-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acid methyl ester
AC1LOI0I
AGN-PC-0K2738
AKOS000439733
AYBACBGYBDTHRO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12116256 [DBID]
ZINC00996350 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 612.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.5±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 528.47
    ACD/KOC (pH 5.5): 3095.55
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 528.47
    ACD/KOC (pH 7.4): 3095.56
    Polar Surface Area: 64 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 255.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-013  (Modified Grain method)
    Subcooled liquid VP: 9.74E-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):  0.2431
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.3977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0766
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0695
 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):  1.3E-008 Pa (9.74E-011 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7321 E-12 cm3/molecule-sec
      Half-Life =     1.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.600 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    :  613.5
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.405E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.080  days   
  Kb Half-Life at pH 7:       1.563  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.939 (BCF = 86.88)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.984E+007  hours   (3.743E+006 days)
    Half-Life from Model Lake :   9.8E+008  hours   (4.083E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.306           33.2         1000       
   Water     13.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.838           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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