ChemSpider 2D Image | tetrabromo-m-cresol | C7H4Br4O

tetrabromo-m-cresol

  • Molecular FormulaC7H4Br4O
  • Average mass423.722 Da
  • Monoisotopic mass419.699524 Da
  • ChemSpider ID84811

More details:

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

2,3,4,6-Tetrabrom-5-methylphenol [German] [ACD/IUPAC Name]
2,3,4,6-Tetrabromo-5-methylphenol [ACD/IUPAC Name]
2,3,4,6-Tétrabromo-5-méthylphénol [French] [ACD/IUPAC Name]
58169-99-6 [RN]
Phenol, 2,3,4,6-tetrabromo-5-methyl- [ACD/Index Name]
tetrabromo-m-cresol
2,3,4,6-Tetrabromo-5-methyl-phenol
59872-10-5 [RN]
AC1L3R9K
AC1Q25HP
More...

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

AO-289/25117036 [DBID]
ZINC00689982 [DBID]

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

    Density: 2.5±0.1 g/cm3
    Boiling Point: 330.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 153.8±26.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 5832.46
    ACD/KOC (pH 5.5): 14181.18
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 153.07
    ACD/KOC (pH 7.4): 372.17
    Polar Surface Area: 20 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 168.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-005 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):  0.1315
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.377E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7003  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5935  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5450
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5656 E-12 cm3/molecule-sec
      Half-Life =     6.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0493 (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 = 3.227 (BCF = 1688)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.658E+004  hours   (2358 days)
    Half-Life from Model Lake : 6.175E+005  hours   (2.573E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0231          164          1000       
   Water     1.81            4.32e+003    1000       
   Soil      67              8.64e+003    1000       
   Sediment  31.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement