ChemSpider 2D Image | 2,5-Dibromo-2-(2-naphthyl)-1H-indene-1,3(2H)-dione | C19H10Br2O2

2,5-Dibromo-2-(2-naphthyl)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC19H10Br2O2
  • Average mass430.090 Da
  • Monoisotopic mass427.904755 Da
  • ChemSpider ID171673

More details:

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

1H-Indene-1,3(2H)-dione, 2,5-dibromo-2-(2-naphthalenyl)- [ACD/Index Name]
2,5-Dibrom-2-(2-naphthyl)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2,5-Dibromo-2-(2-naphthyl)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2,5-Dibromo-2-(2-naphtyl)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
1,3-Indandione, 2,5-dibromo-2-(2-naphthyl)-
2,5-Dibromo-2-(2-naphthalenyl)-1H-indene-1,3(2H)-dione
2,5-Dibromo-2-(2-naphthyl)-1,3-indandione
2,5-Dibromo-2-(β-naftil)indan-1,3-dione [Italian]
2,5-DIBROMO-2-NAPHTHALEN-2-YL-INDENE-1,3-DIONE
55916-20-6 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 564.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 167.8±16.7 °C
Index of Refraction: 1.741
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8919.33
ACD/KOC (pH 5.5): 23401.19
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8919.33
ACD/KOC (pH 7.4): 23401.19
Polar Surface Area: 34 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 238.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-008 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):  0.07393
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8846  (months      )
   Biowin4 (Primary Survey Model) :   2.9112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0814
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8771
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 15.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0592 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9645
      Log Koc:  3.984 

 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 = 2.454 (BCF = 284.4)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.648E+008  hours   (2.353E+007 days)
    Half-Life from Model Lake : 6.161E+009  hours   (2.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000512        5.34         1000       
   Water     5.39            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement