ChemSpider 2D Image | Tribromometacresol | C7H5Br3O

Tribromometacresol

  • Molecular FormulaC7H5Br3O
  • Average mass344.826 Da
  • Monoisotopic mass341.789032 Da
  • ChemSpider ID19526

More details:



Featured data source



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

2,4,6-Tribrom-3-methylphenol [German] [ACD/IUPAC Name]
2,4,6-Tribromo-3-hydroxytoluene
2,4,6-tribromo-3-methyl-phenol
2,4,6-TRIBROMO-3-METHYLPHENOL [ACD/IUPAC Name]
2,4,6-Tribromo-3-méthylphénol [French] [ACD/IUPAC Name]
2,4,6-Tribromo-m-cresol
225-032-4 [EINECS]
4619-74-3 [RN]
m-Cresol, 2,4,6-tribromo-
Micatex [Trade name]
More...

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

556300_ALDRICH [DBID]
BRN 1949974 [DBID]
NSC 74686 [DBID]
NSC74686 [DBID]
ZINC00404196 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      81-83 °C Alfa Aesar
      82 °C Jean-Claude Bradley Open Melting Point Dataset 1361
      84 °C Jean-Claude Bradley Open Melting Point Dataset 17885
      81-83 °C Alfa Aesar L09183
      84 °C Parchem – fine & specialty chemicals 44787
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar L09183
      26-36/37 Alfa Aesar L09183
      H302-H315-H319-H335 Alfa Aesar L09183
      HARMFUL / IRRITANT Alfa Aesar L09183
      IRRITANT Matrix Scientific 097584
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L09183
      Warning Alfa Aesar L09183
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L09183
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point: 281.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 123.8±25.9 °C
Index of Refraction: 1.655
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1151.81
ACD/KOC (pH 5.5): 5247.96
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 131.46
ACD/KOC (pH 7.4): 598.97
Polar Surface Area: 20 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 152.7±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    MP  (exp database):  84 deg C
    Subcooled liquid VP: 0.000166 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):  2.311
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-008  atm-m3/mole
   Group Method:   5.11E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.874E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -5.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4228
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0107  (months      )
   Biowin4 (Primary Survey Model) :   2.8609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4496
 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):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 10.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.00824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6865 E-12 cm3/molecule-sec
      Half-Life =    15.581 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): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 2.542 (BCF = 348.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.128E+004  hours   (886.6 days)
    Half-Life from Model Lake : 2.323E+005  hours   (9678 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.179           374          1000       
   Water     7.55            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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