ChemSpider 2D Image | 3-Bromophenol | C6H5BrO

3-Bromophenol

  • Molecular FormulaC6H5BrO
  • Average mass173.007 Da
  • Monoisotopic mass171.952377 Da
  • ChemSpider ID13875441

More details:






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

3-Bromophenol [ACD/IUPAC Name]
209-706-5 [EINECS]
3-Bromophénol [French] [ACD/IUPAC Name]
3-Bromphenol [German] [ACD/IUPAC Name]
591-20-8 [RN]
Bromophenol [ACD/Index Name]
M-BROMOPHENOL
Phenol, 3-bromo- [ACD/Index Name]
Phenol, m-bromo-
VMU0X6956Y
More...

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

MFCD00002253 [DBID]
101079_ALDRICH [DBID]
18000_FLUKA [DBID]
36920_RIEDEL [DBID]
CCRIS 4693 [DBID]
ZINC00388034 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-Yellow Solid Novochemy [NC-29819]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29819]
      21/22-36/37/38 Alfa Aesar A14849
      26-36/37 Alfa Aesar A14849
      36/37/38 Novochemy [NC-29819]
      GHS07 Biosynth Q-200365
      GHS07; GHS09 Novochemy [NC-29819]
      H302-H312-H315-H319-H335 Alfa Aesar A14849
      H315; H319; H335 Biosynth Q-200365
      H332; H403 Novochemy [NC-29819]
      Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2601-9-03
      IRRITANT, LIGHT SENSITIVE, AIR SENSITIVE Matrix Scientific 003187
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200365
      P280h-P305+P351+P338 Alfa Aesar A14849
      P309+P311; P211; P242 Novochemy [NC-29819]
      R21/22,R36/37/38 SynQuest 2601-9-03
      R52/53 Novochemy [NC-29819]
      S3/7,S6,S22,S24/25,S22,S36/37/39,S45 SynQuest 2601-9-03
      Warning Alfa Aesar A14849
      Warning Biosynth Q-200365
      Warning Novochemy [NC-29819]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14849
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A14849
  • Gas Chromatography
    • Retention Index (Kovats):

      1221 (estimated with error: 89) NIST Spectra mainlib_228144, replib_6882, replib_249983
      1270 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 591208; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1312 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 591208; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J.; Lamparczyk, H.; Nasal, A., Relationships between retention indices and substituent constants of phenols on polar stationary phases, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2, 1979, 581-582.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1270 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 591208; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1255 (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: 591208; 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):

      1256.1 (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: 591208; 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
      1260 (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: 591208; 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
      1262 (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: 591208; 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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 235.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 91.1±19.8 °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: 2.63
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.01
ACD/KOC (pH 5.5): 620.84
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.65
ACD/KOC (pH 7.4): 605.79
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) =  2.63
       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):  0.02  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  236.5 deg C
    Subcooled liquid VP: 0.0235 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):  1284
       log Kow used: 2.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.3e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14308 mg/L
    Wat Sol (Exper. database match) =  23000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 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]:  3.546E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (exp database)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.670
      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):  3.13 Pa (0.0235 mm Hg)
  Log Koa (Koawin est  ): 7.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-005 
       Mackay model           :  7.66E-005 
       Octanol/air (Koa) model:  0.000918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1197 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (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:               3.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.422           12.2         1000       
   Water     20.7            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.217           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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