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Search term: MF = 'C_{7}H_{3}Br_{3}O_{2}'
ChemSpider 2D Image | 2,3,5-Tribromobenzoic acid | C7H3Br3O2

2,3,5-Tribromobenzoic acid

  • Molecular FormulaC7H3Br3O2
  • Average mass358.810 Da
  • Monoisotopic mass355.768280 Da
  • ChemSpider ID11517576

More details:

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

15396-38-0 [RN]
2,3,5-Tribrombenzoesäure [German] [ACD/IUPAC Name]
2,3,5-Tribromobenzoic acid [ACD/IUPAC Name]
Acide 2,3,5-tribromobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,5-tribromo- [ACD/Index Name]
"2,3,5-TRIBROMOBENZOIC ACID"|"2,3,5-TRIBROMOBENZOIC ACID"
2,3,5-Tribromo-benzoic acid
2,3,5-TRIBROMOBENZOICACID
427-63-4 [RN]
9-methyl-3,4-dihydropyrido[1,2-a]pyrimidin-2-one
More...

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

PubChem Substance ID 24859066 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 391.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 190.6±27.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.48
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.95
    Polar Surface Area: 37 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 150.5±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-006  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  1.413
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-009  atm-m3/mole
   Group Method:   3.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0861  (months      )
   Biowin4 (Primary Survey Model) :   2.8773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.3450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9108
 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):  0.00961 Pa (7.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5804 E-12 cm3/molecule-sec
      Half-Life =    18.428 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.361E+005  hours   (1.4E+004 days)
    Half-Life from Model Lake : 3.666E+006  hours   (1.528E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0151          442          1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.02            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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