ChemSpider 2D Image | 3,5-Dibromo-4-biphenylol | C12H8Br2O

3,5-Dibromo-4-biphenylol

  • Molecular FormulaC12H8Br2O
  • Average mass327.999 Da
  • Monoisotopic mass325.894165 Da
  • ChemSpider ID212944

More details:

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

[1,1'-Biphenyl]-4-ol, 3,5-dibromo- [ACD/Index Name]
3,5-Dibrom-4-biphenylol [German] [ACD/IUPAC Name]
3,5-Dibromo-4-biphenylol [ACD/IUPAC Name]
3,5-Dibromo-4-biphénylol [French] [ACD/IUPAC Name]
3,5-dibromobiphenyl-4-ol
"3,5-DIBROMOBIPHENYL-4-OL"
2,6-dibromo-4-phenylphenol
2,6-dibromo-4-phenyl-phenol
3,5-dibromo-[1,1'-biphenyl]-4-ol
3,5-Dibromo-biphenyl-4-ol
More...

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

NSC53508 [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: 316.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 145.4±26.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3468.67
    ACD/KOC (pH 5.5): 11743.37
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 750.62
    ACD/KOC (pH 7.4): 2541.26
    Polar Surface Area: 20 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 185.5±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  1.533
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-009  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6146
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4670
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 11.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8416 E-12 cm3/molecule-sec
      Half-Life =     3.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 2.794 (BCF = 621.9)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.167E+005  hours   (4861 days)
    Half-Life from Model Lake : 1.273E+006  hours   (5.303E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0585          90.3         1000       
   Water     7.99            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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