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Search term: 21739-92-4 (Found by approved synonym)
ChemSpider 2D Image | 5-Bromo-2-chlorobenzoic acid | C7H4BrClO2

5-Bromo-2-chlorobenzoic acid

  • Molecular FormulaC7H4BrClO2
  • Average mass235.462 Da
  • Monoisotopic mass233.908310 Da
  • ChemSpider ID30620

More details:

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

21739-92-4 [RN]
244-558-5 [EINECS]
5-Brom-2-chlorbenzoesäure [German] [ACD/IUPAC Name]
5-Bromo-2-chlorobenzoic acid [ACD/IUPAC Name]
Acide 5-bromo-2-chlorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-chloro- [ACD/Index Name]
QVR BG EE [WLN]
33127 [PubChem CID]
BR-28993
CA-4014
More...

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

2691432 [Beilstein] [DBID]
175544_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00002415 [DBID] [MDL number]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 324.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 150.1±23.7 °C
Index of Refraction: 1.621
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.67
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 130.1±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000836 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):  68.4
       log Kow used: 3.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2630 mg/L (21 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.58 mg/L
    Wat Sol (Exper. database match) =  2630.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   1.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5195
   Biowin2 (Non-Linear Model)     :   0.1672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5862
   Biowin6 (MITI Non-Linear Model):   0.4542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4131
 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):  0.111 Pa (0.000836 mm Hg)
  Log Koa (Koawin est  ): 8.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-005 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000971 
       Mackay model           :  0.00215 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6656 E-12 cm3/molecule-sec
      Half-Life =    16.071 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.546E+004  hours   (2311 days)
    Half-Life from Model Lake : 6.051E+005  hours   (2.521E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.116           386          1000       
   Water     12.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.343           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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