ChemSpider 2D Image | 5-Bromo-2-phenylamino-benzo[de]isoquinoline-1,3-dione | C18H11BrN2O2

5-Bromo-2-phenylamino-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC18H11BrN2O2
  • Average mass367.196 Da
  • Monoisotopic mass366.000397 Da
  • ChemSpider ID923988

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-bromo-2-(phenylamino)- [ACD/Index Name]
2-Anilino-5-brom-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Anilino-5-bromo-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Anilino-5-bromo-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
5-Bromo-2-phenylamino-benzo[de]isoquinoline-1,3-dione
2-anilino-5-bromobenzo[de]isoquinoline-1,3-dione
309738-84-9 [RN]
5545-68-6 [RN]
5-bromo-2-(phenylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
AC1LLFAK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2197/0092467 [DBID]
AG-690/11215652 [DBID]
BAS 00547707 [DBID]
BIM-0023669.P001 [DBID]
CBMicro_023554 [DBID]
MLS000562698 [DBID]
SMR000175419 [DBID]
ZINC00799547 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 554.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.3±30.7 °C
    Index of Refraction: 1.792
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 593.84
    ACD/KOC (pH 5.5): 3365.06
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 593.84
    ACD/KOC (pH 7.4): 3365.06
    Polar Surface Area: 49 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 77.9±3.0 dyne/cm
    Molar Volume: 217.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.09E-010 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):  0.1137
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.094E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5905
   Biowin2 (Non-Linear Model)     :   0.1106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5043
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  6.79E-008 Pa (5.09E-010 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.2 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1833 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 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    :  2365
      Log Koc:  3.374 

 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 = 2.476 (BCF = 298.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+009  hours   (5.103E+007 days)
    Half-Life from Model Lake : 1.336E+010  hours   (5.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0164          4.2          1000       
   Water     11.3            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.54            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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