ChemSpider 2D Image | 6-Bromo-5-nitro-1H,3H-benzo[de]isochromene-1,3-dione | C12H4BrNO5

6-Bromo-5-nitro-1H,3H-benzo[de]isochromene-1,3-dione

  • Molecular FormulaC12H4BrNO5
  • Average mass322.068 Da
  • Monoisotopic mass320.927277 Da
  • ChemSpider ID472600

More details:

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

1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-bromo-5-nitro- [ACD/Index Name]
52821-19-9 [RN]
6-Brom-5-nitro-1H,3H-benzo[de]isochromen-1,3-dion [German] [ACD/IUPAC Name]
6-Bromo-5-nitro-1H,3H-benzo[de]isochromène-1,3-dione [French] [ACD/IUPAC Name]
6-Bromo-5-nitro-1H,3H-benzo[de]isochromene-1,3-dione [ACD/IUPAC Name]
3-nitro-4-bromo-1,8-naphthalic anhydride
4-BROMO-3-NITRO-1,8-NAPHTHALIC ANHYDRIDE
4-BROMO-3-NITRO-1,8-NAPHTHALICANHYDRIDE
4-bromo-3-nitronaphthalene-1,8-dicarboxylic anhydride
6-bromo-5-nitrobenzo[de]isochromene-1,3-dione
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 512.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±27.3 °C
Index of Refraction: 1.760
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.40
ACD/KOC (pH 5.5): 447.13
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.40
ACD/KOC (pH 7.4): 447.13
Polar Surface Area: 89 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 82.3±3.0 dyne/cm
Molar Volume: 164.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  0.1213
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1788
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1818  (months      )
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2340
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3684 E-12 cm3/molecule-sec
      Half-Life =    29.033 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.2
      Log Koc:  2.379 

 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 = 2.343 (BCF = 220.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+006  hours   (4.495E+004 days)
    Half-Life from Model Lake : 1.177E+007  hours   (4.904E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00736         697          1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

Click to predict properties on the Chemicalize site


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