ChemSpider 2D Image | 3-Bromobenzoic acid | C7H5BrO2

3-Bromobenzoic acid

  • Molecular FormulaC7H5BrO2
  • Average mass201.017 Da
  • Monoisotopic mass199.947281 Da
  • ChemSpider ID10972

More details:






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

3-Bromobenzoic acid [ACD/IUPAC Name]
209-562-3 [EINECS]
3-Brombenzoesäure [German] [ACD/IUPAC Name]
585-76-2 [RN]
7DCT3A73LX
Acide 3-bromobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo- [ACD/Index Name]
Benzoic acid, m-bromo-
QVR CE
3-Brombenzoic acid
More...

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

UN2732 [DBID]
16330_FLUKA [DBID]
186295_ALDRICH [DBID]
AI3-08854 [DBID]
AI3-09054 [DBID]
CCRIS 3114 [DBID]
CCRIS 4693 [DBID]
MFCD00002487 [DBID]
MFCD00156967 [DBID]
NCIOpen2_009262 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30596]
    • Safety:

      20/21/22 Novochemy [NC-30596]
      20/21/36/37/39 Novochemy [NC-30596]
      26-37 Alfa Aesar A12606
      26-37-60 Alfa Aesar A12606
      36/37/38 Alfa Aesar A12606
      GHS07 Biosynth W-105382
      GHS07; GHS09 Novochemy [NC-30596]
      H315; H319; H335 Biosynth W-105382
      H315-H319-H335 Alfa Aesar A12606
      H332; H403 Novochemy [NC-30596]
      Irritant/Light Sensitive SynQuest 2621-9-X1, 60705
      P261; P305+P351+P338 Biosynth W-105382
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12606
      P309+P311; P211; P242 Novochemy [NC-30596]
      R52/53 Novochemy [NC-30596]
      Warning Alfa Aesar A12606
      Warning Biosynth W-105382
      Warning Novochemy [NC-30596]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12606
  • Gas Chromatography
    • Retention Index (Kovats):

      1470 (estimated with error: 89) NIST Spectra mainlib_125226, replib_234096, replib_160791
    • Retention Index (Linear):

      1425 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 585762; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 308.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 140.2±23.2 °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: 2.71
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.60
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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) =  2.87
       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):  0.000135  (Modified Grain method)
    MP  (exp database):  155 deg C
    BP  (exp database):  > 280 deg C
    VP  (exp database):  9.06E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00175 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):  153
       log Kow used: 2.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  402 mg/L (25 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) =  402.00
       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]:  2.334E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (exp database)
  Log Kaw used:  -5.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.623
      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):  0.233 Pa (0.00175 mm Hg)
  Log Koa (Koawin est  ): 8.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000464 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8549 E-12 cm3/molecule-sec
      Half-Life =    12.512 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000746 (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: 2.87 (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:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.138           300          1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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