ChemSpider 2D Image | 1,4-Dibromo-2,3-naphthalenediol | C10H6Br2O2

1,4-Dibromo-2,3-naphthalenediol

  • Molecular FormulaC10H6Br2O2
  • Average mass317.961 Da
  • Monoisotopic mass315.873444 Da
  • ChemSpider ID9144370

More details:

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

1,4-Dibrom-2,3-naphthalindiol [German] [ACD/IUPAC Name]
1,4-Dibromo-2,3-naphtalènediol [French] [ACD/IUPAC Name]
1,4-Dibromo-2,3-naphthalenediol [ACD/IUPAC Name]
2,3-Naphthalenediol, 1,4-dibromo- [ACD/Index Name]
52864-96-7 [RN]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 363.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 173.9±26.5 °C
Index of Refraction: 1.766
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 767.51
ACD/KOC (pH 5.5): 3723.23
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 37.21
ACD/KOC (pH 7.4): 180.51
Polar Surface Area: 40 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 152.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-008  (Modified Grain method)
    Subcooled liquid VP: 9.27E-007 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):  14.37
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-013  atm-m3/mole
   Group Method:   9.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.0454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 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):  0.000124 Pa (9.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  64.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1379 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.147 

 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 = 1.971 (BCF = 93.59)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.072E+009  hours   (4.466E+007 days)
    Half-Life from Model Lake : 1.169E+010  hours   (4.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       1.47e-005       5.56         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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