ChemSpider 2D Image | SM6125000 | C6HBr5O

SM6125000

  • Molecular FormulaC6HBr5O
  • Average mass488.591 Da
  • Monoisotopic mass483.594391 Da
  • ChemSpider ID11359

More details:

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

210-167-3 [EINECS]
608-71-9 [RN]
MFCD00002147 [MDL number]
Pentabromophenol [ACD/IUPAC Name]
Pentabromophénol [French] [ACD/IUPAC Name]
Pentabromphenol [German] [ACD/IUPAC Name]
Phenol, 2,3,4,5,6-pentabromo- [ACD/Index Name]
SM6125000
[608-71-9] [RN]
1163-19-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V89A88NMMX [DBID]
AI3-01561 [DBID]
BRN 1876757 [DBID]
CCRIS 4853 [DBID]
HSDB 5500 [DBID]
NCGC00090884-01 [DBID]
NSC 5717 [DBID]
NSC5717 [DBID]
P1608_ALDRICH [DBID]
UNII:V89A88NMMX [DBID]
More...

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

Density: 2.9±0.1 g/cm3
Boiling Point: 352.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 166.9±26.5 °C
Index of Refraction: 1.719
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 2258.20
ACD/KOC (pH 5.5): 4247.44
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 50.88
ACD/KOC (pH 7.4): 95.71
Polar Surface Area: 20 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 168.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-008  (Modified Grain method)
    MP  (exp database):  229.5 deg C
    Subcooled liquid VP: 8E-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):  0.02605
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-009  atm-m3/mole
   Group Method:   8.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -6.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0790
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4958  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4150  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1567
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9168
 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):  0.00107 Pa (8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0922 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4510 E-12 cm3/molecule-sec
      Half-Life =    23.718 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): 0.138 (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 = 3.491 (BCF = 3100)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.561E+005  hours   (6505 days)
    Half-Life from Model Lake : 1.703E+006  hours   (7.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.0147          569          1000       
   Water     1.26            4.32e+003    1000       
   Soil      60.7            8.64e+003    1000       
   Sediment  38              3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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