ChemSpider 2D Image | MFCD00155003 | C9H9Br3

MFCD00155003

  • Molecular FormulaC9H9Br3
  • Average mass356.880 Da
  • Monoisotopic mass353.825409 Da
  • ChemSpider ID230984

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

1,3,5-Tribrom-2,4,6-trimethylbenzol [German] [ACD/IUPAC Name]
1,3,5-Tribromo-2,4,6-trimethylbenzene [ACD/IUPAC Name]
1,3,5-Tribromo-2,4,6-triméthylbenzène [French] [ACD/IUPAC Name]
1,3,5-tribromo-2,4,6-trimethylbenzene|1,3,5-TRIBROMO-2,4,6-TRIMETHYL-BENZENE
608-72-0 [RN]
Benzene, 1,3,5-tribromo-2,4,6-trimethyl- [ACD/Index Name]
MFCD00155003
(3-(2-Methylthiazol-4-yl)phenyl)methanol
1,3,5-Tribromo-2,4,6-Trimethyl-Benzene
2,4,6-tribromo-1,3,5-trimethylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC97124 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 329.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 149.5±21.2 °C
    Index of Refraction: 1.599
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6673.10
    ACD/KOC (pH 5.5): 19012.76
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6673.10
    ACD/KOC (pH 7.4): 19012.76
    Polar Surface Area: 0 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 186.8±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  0.02323
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-004  atm-m3/mole
   Group Method:   4.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.629E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -1.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4106
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7780  (months      )
   Biowin4 (Primary Survey Model) :   2.6667  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2751
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2792
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 8.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  2.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3040 E-12 cm3/molecule-sec
      Half-Life =     8.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (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 = 4.155 (BCF = 1.428e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.246  hours
    Half-Life from Model Lake :      204.7  hours   (8.53 days)

 Removal In Wastewater Treatment:
    Total removal:              93.12  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.14  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.76            197          1000       
   Water     2.13            1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  59.9            1.3e+004     0          
     Persistence Time: 3.73e+003 hr

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