ChemSpider 2D Image | 4-Bromobenzoic acid | C7H5BrO2

4-Bromobenzoic acid

  • Molecular FormulaC7H5BrO2
  • Average mass201.017 Da
  • Monoisotopic mass199.947281 Da
  • ChemSpider ID10980

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Featured data source



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

209-581-7 [EINECS]
4-Brombenzoesäure [German] [ACD/IUPAC Name]
4-Bromobenzoic acid [ACD/IUPAC Name]
586-76-5 [RN]
Acide 4-bromobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo- [ACD/Index Name]
Benzoic acid, p-bromo-
p-Bromobenzenecarboxylic acid
p-Bromobenzoic acid [WLN]
QVR DE [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6992P6102O [DBID]
108510_ALDRICH [DBID]
16340_FLUKA [DBID]
AC-509/25001966 [DBID]
AIDS018022 [DBID]
AIDS-018022 [DBID]
BRN 1906923 [DBID]
CCRIS 3115 [DBID]
CCRIS 4693 [DBID]
MFCD00002529 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 299.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 135.1±22.6 °C
Index of Refraction: 1.608
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 29.24
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 37 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 118.1±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) =  2.76
    Log Kow (Exper. database match) =  2.86
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-006  (Modified Grain method)
    MP  (exp database):  254.5 deg C
    VP  (exp database):  9.95E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00185 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  156.1
       log Kow used: 2.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.63 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-008  atm-m3/mole
   Group Method:   1.90E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (exp database)
  Log Kaw used:  -5.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.7107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6907
   Biowin6 (MITI Non-Linear Model):   0.7595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 8.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.00799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9745 E-12 cm3/molecule-sec
      Half-Life =    10.976 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.47
      Log Koc:  1.371 

 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: 2.86 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.369E+004  hours   (1820 days)
    Half-Life from Model Lake : 4.768E+005  hours   (1.986E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.14            264          1000       
   Water     13.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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