ChemSpider 2D Image | 6-bromo-1,8-naphthalicanhydride | C12H5BrO3

6-bromo-1,8-naphthalicanhydride

  • Molecular FormulaC12H5BrO3
  • Average mass277.070 Da
  • Monoisotopic mass275.942200 Da
  • ChemSpider ID59864

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-
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-bromo- [ACD/Index Name]
201-382-3 [EINECS]
21563-29-1 [RN]
6-Brom-1H,3H-benzo[de]isochromen-1,3-dion [German] [ACD/IUPAC Name]
6-bromo-1,8-naphthalicanhydride
6-Bromo-1H,3H-benzo[de]isochromene-1,3-dione [ACD/IUPAC Name]
6-Bromo-1H,3H-benzo[de]isochromène-1,3-dione [French] [ACD/IUPAC Name]
6-Bromo-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
6-bromo-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
More...

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

324248_ALDRICH [DBID]
AQ-390/40838877 [DBID]
CCRIS 4693 [DBID]
ZINC08438954 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 467.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.3±24.0 °C
Index of Refraction: 1.733
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.66
ACD/KOC (pH 5.5): 649.61
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.66
ACD/KOC (pH 7.4): 649.61
Polar Surface Area: 43 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 152.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.76E-005 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):  0.3805
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -4.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5053
   Biowin2 (Non-Linear Model)     :   0.0689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.00501 Pa (3.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.000328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5254 E-12 cm3/molecule-sec
      Half-Life =     3.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.2
      Log Koc:  2.308 

 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 = 2.484 (BCF = 304.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3947  hours   (164.5 days)
    Half-Life from Model Lake :  4.32E+004  hours   (1800 days)

 Removal In Wastewater Treatment:
    Total removal:              36.34  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           72.8         1000       
   Water     13.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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