ChemSpider 2D Image | 1,2,4-Tribromobenzene | C6H3Br3

1,2,4-Tribromobenzene

  • Molecular FormulaC6H3Br3
  • Average mass314.800 Da
  • Monoisotopic mass311.778473 Da
  • ChemSpider ID11507

More details:

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

1,2,4-Tribrombenzol [German] [ACD/IUPAC Name]
1,2,4-Tribromobenzene [ACD/IUPAC Name]
1,2,4-Tribromobenzène [French] [ACD/IUPAC Name]
210-433-9 [EINECS]
615-54-3 [RN]
Benzene, 1,2,4-tribromo- [ACD/Index Name]
MFCD00000062 [MDL number]
"1,2,4-TRIBROMOBENZENE"
"1,2,4-TRIBROMOBENZENE"|"1,2,4-TRIBROMOBENZENE"
1,2,4-Tribomobenzene

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

DC1956500 [DBID]
EOE1KFC260 [DBID]
[615-54-3] [DBID] [RN]
132756_ALDRICH [DBID]
AI3-18131 [DBID]
NCIOpen2_008043 [DBID]
NSC 62440 [DBID]
NSC62440 [DBID]
UNII:EOE1KFC260 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 277.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 120.0±16.5 °C
Index of Refraction: 1.634
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1498.63
ACD/KOC (pH 5.5): 6527.70
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1498.63
ACD/KOC (pH 7.4): 6527.70
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 138.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00484  (Modified Grain method)
    MP  (exp database):  44.5 deg C
    BP  (exp database):  275 deg C
    Subcooled liquid VP: 0.00728 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):  1.047
       log Kow used: 4.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.9 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.387 mg/L
    Wat Sol (Exper. database match) =  4.90
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-004  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -1.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2667
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0955  (months      )
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3006
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.971 Pa (0.00728 mm Hg)
  Log Koa (Koawin est  ): 6.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  8.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  6.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2215 E-12 cm3/molecule-sec
      Half-Life =    48.297 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.891 (BCF = 777.2)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.488  hours
    Half-Life from Model Lake :      197.7  hours   (8.239 days)

 Removal In Wastewater Treatment:
    Total removal:              67.06  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    61.38  percent
    Total to Air:                5.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            1.16e+003    1000       
   Water     6.63            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  9.46            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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