ChemSpider 2D Image | Pentabromotoluene | C7H3Br5

Pentabromotoluene

  • Molecular FormulaC7H3Br5
  • Average mass486.619 Da
  • Monoisotopic mass481.615112 Da
  • ChemSpider ID6640

More details:

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

1,2,3,4,5-Pentabrom-6-methylbenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentabromo-6-methylbenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentabromo-6-méthylbenzène [French] [ACD/IUPAC Name]
2,3,4,5,6-PENTABROMOTOLUENE
201-774-4 [EINECS]
87-83-2 [RN]
Benzene, 1,2,3,4,5-pentabromo-6-methyl- [ACD/Index Name]
MFCD00000060 [MDL number]
Pentabromotoluene
[87-83-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

87007N97G5 [DBID]
249424_ALDRICH [DBID]
CCRIS 4854 [DBID]
CDS1_000192 [DBID]
DivK1c_001232 [DBID]
EINECS 201-774-4 [DBID]
FR-705 [DBID]
HSDB 5253 [DBID]
Maybridge1_002480 [DBID]
UNII:87007N97G5 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.6±0.1 g/cm3
Boiling Point: 394.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 186.5±21.2 °C
Index of Refraction: 1.668
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18693.28
ACD/KOC (pH 5.5): 39742.84
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18693.28
ACD/KOC (pH 7.4): 39742.84
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 186.6±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    MP  (exp database):  288 deg C
    Subcooled liquid VP: 0.000121 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):  0.0009351
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-005  atm-m3/mole
   Group Method:   7.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.997E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -2.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0188
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3096  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4643
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 9.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1850 E-12 cm3/molecule-sec
      Half-Life =    57.822 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (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 = 4.683 (BCF = 4.814e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.14  hours
    Half-Life from Model Lake :      404.7  hours   (16.86 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           1.39e+003    1000       
   Water     0.733           4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  50.8            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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