ChemSpider 2D Image | Isobromindione | C15H9BrO2

Isobromindione

  • Molecular FormulaC15H9BrO2
  • Average mass301.135 Da
  • Monoisotopic mass299.978577 Da
  • ChemSpider ID62176

More details:






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

1470-35-5 [RN]
1H-Indene-1,3(2H)-dione, 5-bromo-2-phenyl- [ACD/Index Name]
216-000-0 [EINECS]
5563
5-Brom-2-phenyl-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-Bromo-2-phenyl-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
5-Bromo-2-phényl-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
Isobromindiona [Spanish]
Isobromindione [INN]
Isobromindionum [Latin]
More...

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

BRN 1878513 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 468.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 161.8±15.3 °C
Index of Refraction: 1.660
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 420.74
ACD/KOC (pH 5.5): 2610.76
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 143.23
ACD/KOC (pH 7.4): 888.77
Polar Surface Area: 34 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 191.9±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  8.287
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.1862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2745
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5743
 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):  0.000907 Pa (6.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7960 E-12 cm3/molecule-sec
      Half-Life =     1.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.8
      Log Koc:  2.744 

 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 = 1.313 (BCF = 20.55)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+006  hours   (2.216E+005 days)
    Half-Life from Model Lake : 5.803E+007  hours   (2.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0016          44.3         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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