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Search term: 488-47-1 (Found by approved synonym)
ChemSpider 2D Image | UX2430000 | C6H2Br4O2

UX2430000

  • Molecular FormulaC6H2Br4O2
  • Average mass425.695 Da
  • Monoisotopic mass421.678802 Da
  • ChemSpider ID55075

More details:

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

1,2-Benzenediol, 3,4,5,6-tetrabromo- [ACD/Index Name]
207-678-9 [EINECS]
3,4,5,6-Tetrabrom-1,2-benzoldiol [German] [ACD/IUPAC Name]
3,4,5,6-Tetrabromo-1,2-benzenediol [ACD/IUPAC Name]
3,4,5,6-Tétrabromo-1,2-benzènediol [French] [ACD/IUPAC Name]
3,4,5,6-tetrabromobenzene-1,2-diol
488-47-1 [RN]
MFCD00002189 [MDL number]
Tetrabromocatechol
tetrabromopyrocatechol
More...

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

N642CPH23M [DBID]
BRN 2051548 [DBID]
NSC 36929 [DBID]
NSC36929 [DBID]
NSC66414 [DBID]
T4803_ALDRICH [DBID]
UNII:N642CPH23M [DBID]
UNII-N642CPH23M [DBID]
ZINC00638437 [DBID]

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

Density: 2.8±0.1 g/cm3
Boiling Point: 339.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 159.0±26.5 °C
Index of Refraction: 1.738
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 4776.47
ACD/KOC (pH 5.5): 12271.25
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 120.43
ACD/KOC (pH 7.4): 309.40
Polar Surface Area: 40 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 151.0±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    MP  (exp database):  189-193 deg C
    Subcooled liquid VP: 1.71E-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):  0.9637
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  994.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   2.45E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3351
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8272  (months      )
   Biowin4 (Primary Survey Model) :   2.6989  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2413
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9975
 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):  0.000228 Pa (1.71E-006 mm Hg)
  Log Koa (Koawin est  ): 14.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.322 
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0269 E-12 cm3/molecule-sec
      Half-Life =    10.416 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.436 (BCF = 273.1)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.931E+008  hours   (2.054E+007 days)
    Half-Life from Model Lake : 5.379E+009  hours   (2.241E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       2.54e-005       250          1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

Click to predict properties on the Chemicalize site


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