ChemSpider 2D Image | CZ8920000 | C6H5BrO2

CZ8920000

  • Molecular FormulaC6H5BrO2
  • Average mass189.007 Da
  • Monoisotopic mass187.947281 Da
  • ChemSpider ID61777

More details:






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

1,4-Benzenediol, 2-bromo- [ACD/Index Name]
209-516-2 [EINECS]
2-Brom-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-Bromo-1,4-benzenediol [ACD/IUPAC Name]
2-Bromo-1,4-benzènediol [French] [ACD/IUPAC Name]
2-bromobenzene-1,4-diol
2-bromohydroquinone
583-69-7 [RN]
Bromohydroquinone
CZ8920000
More...

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

MFCD00041747 [DBID]
167134_ALDRICH [DBID]
AI3-07015 [DBID]
AI3-16900 [DBID]
AI3-52300 [DBID]
AIDS017789 [DBID]
AIDS-017789 [DBID]
BRN 2040354 [DBID]
BRN 2042870 [DBID]
NCIOpen2_000298 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 278.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 122.1±21.8 °C
Index of Refraction: 1.657
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.80
ACD/KOC (pH 5.5): 215.78
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.51
ACD/KOC (pH 7.4): 211.04
Polar Surface Area: 40 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 102.5±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    MP  (exp database):  111.5 deg C
    Subcooled liquid VP: 0.00111 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):  4311
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-011  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.999E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -9.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4697
   Biowin6 (MITI Non-Linear Model):   0.4772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7112
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 10.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7231 E-12 cm3/molecule-sec
      Half-Life =     0.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 0.780 (BCF = 6.031)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.381E+007  hours   (9.923E+005 days)
    Half-Life from Model Lake : 2.598E+008  hours   (1.082E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000659        17.4         1000       
   Water     23.7            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 700 hr




                    

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