ChemSpider 2D Image | 2-Bromophenol | C6H5BrO

2-Bromophenol

  • Molecular FormulaC6H5BrO
  • Average mass173.007 Da
  • Monoisotopic mass171.952377 Da
  • ChemSpider ID6974

More details:






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

2-Bromophenol [ACD/IUPAC Name]
251-200-1 [EINECS]
2-Bromfenol [Czech]
2-Bromophénol [French] [ACD/IUPAC Name]
2-Bromphenol [German] [ACD/IUPAC Name]
95-56-7 [RN]
Bromophenol [ACD/Index Name]
O-BROMOPHENOL
ORTHO-BROMOPHENOL
Phenol, 2-bromo- [ACD/Index Name]
More...

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

130915_ALDRICH [DBID]
17990_FLUKA [DBID]
36942_RIEDEL [DBID]
AI3-09060 [DBID]
AIDS017747 [DBID]
AIDS-017747 [DBID]
BRN 1905115 [DBID]
C14219 [DBID]
C14841 [DBID]
Caswell No. 203 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21/22-36/37/38-50 Alfa Aesar A14112
      26-36/37-61 Alfa Aesar A14112
      9 Alfa Aesar A14112
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A14112
      Flammable/Harmful/Irritant/Light Sensitive/Store under Argon SynQuest 2601-9-02
      H400-H302-H312-H315-H319-H335 Alfa Aesar A14112
      Harmful/Irritant/Very toxic for aquatic life/Light Sensitive/Store under Argon SynQuest 56141
      Harmful/Light Sensitive/Store under Argon SynQuest 2601-9-02
      IRRITANT Matrix Scientific 084905
      P261-P280h-P273-P305+P351+P338 Alfa Aesar A14112
      R10,R21/22,R36/37/38,R50 SynQuest 2601-9-02, 56141
      S16,S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 2601-9-02, 56141
      Warning Alfa Aesar A14112
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A14112
  • Gas Chromatography
    • Retention Index (Kovats):

      1221 (estimated with error: 89) NIST Spectra mainlib_228142, replib_22084
    • Retention Index (Normal Alkane):

      1039 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 95567; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1043.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95567; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1060 (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: 95567; 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
      1065 (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: 210 C; End time: 30 min; Start time: 10 min; CAS no: 95567; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1064 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 95567; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1943 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 95567; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) 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: 194.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.605
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.48
ACD/KOC (pH 5.5): 483.20
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.17
ACD/KOC (pH 7.4): 442.77
Polar Surface Area: 20 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 104.0±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) =  2.40
    Log Kow (Exper. database match) =  2.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.254  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.6 deg C
    BP  (exp database):  194.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2227
       log Kow used: 2.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-007  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (exp database)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6707
   Biowin2 (Non-Linear Model)     :   0.4459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4613
   Biowin6 (MITI Non-Linear Model):   0.5005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  30.5 Pa (0.229 mm Hg)
  Log Koa (Koawin est  ): 7.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-008 
       Octanol/air (Koa) model:  6.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-006 
       Mackay model           :  7.86E-006 
       Octanol/air (Koa) model:  0.000482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6921 E-12 cm3/molecule-sec
      Half-Life =     1.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.109 (BCF = 12.87)
       log Kow used: 2.35 (expkow database)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2812  hours   (117.2 days)
    Half-Life from Model Lake : 3.079E+004  hours   (1283 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.721           26.5         1000       
   Water     22.9            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.145           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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