ChemSpider 2D Image | 4-Bromoguaiacol | C7H7BrO2

4-Bromoguaiacol

  • Molecular FormulaC7H7BrO2
  • Average mass203.033 Da
  • Monoisotopic mass201.962936 Da
  • ChemSpider ID230271

More details:

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

4-Brom-2-methoxyphenol [German] [ACD/IUPAC Name]
4-Bromo-2-methoxyphenol [ACD/IUPAC Name]
4-Bromo-2-méthoxyphénol [French] [ACD/IUPAC Name]
4-Bromoguaiacol
7368-78-7 [RN]
Phenol, 4-bromo-2-methoxy- [ACD/Index Name]
[7368-78-7] [RN]
1-(2-Methoxyethyl)-2-oxopyrrolidine-4-carboxamide
32337-96-5 [RN]
3-Bromo-2-Iodonitrobenzene
More...

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

MFCD00051937 [DBID]
533637_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCIOpen2_005836 [DBID]
NSC95679 [DBID]
ZINC00158195 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      32-37 °C Alfa Aesar
      35 °C Jean-Claude Bradley Open Melting Point Dataset 4734
      32-37 °C Alfa Aesar L08801
      34-37 °C Oakwood
      34-37 °C Parchem – fine & specialty chemicals 36237
      34-37 °C Oakwood 210510

    • Experimental Boiling Point:

      129-132 deg C / 12 mm (284.558-288.6127 °C / 760 mmHg) Alfa Aesar
      129-132 °C / 12 mm (284.558-288.6127 °C / 760 mmHg) Alfa Aesar L08801
      90-92 °C / 1 mm (313.5577-316.6783 °C / 760 mmHg) Oakwood
      129-132 °C / 12 mmHg Parchem – fine & specialty chemicals 36237
      90-92 °C / 1 mm (313.5577-316.6783 °C / 760 mmHg) Oakwood 210510
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_352877, replib_265761

    • Retention Index (Linear):

      1388.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 7368787; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 250.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 105.0±21.8 °C
Index of Refraction: 1.578
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.91
ACD/KOC (pH 5.5): 433.49
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.58
ACD/KOC (pH 7.4): 429.25
Polar Surface Area: 29 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 128.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00305  (Modified Grain method)
    Subcooled liquid VP: 0.00652 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):  528.5
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7901.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   2.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7883
   Biowin2 (Non-Linear Model)     :   0.8327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5594
   Biowin6 (MITI Non-Linear Model):   0.5884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7290
 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):  0.869 Pa (0.00652 mm Hg)
  Log Koa (Koawin est  ): 8.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-006 
       Octanol/air (Koa) model:  7.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.00614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2888 E-12 cm3/molecule-sec
      Half-Life =     1.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 1.015 (BCF = 10.36)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3743  hours   (155.9 days)
    Half-Life from Model Lake : 4.095E+004  hours   (1706 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.684           25           1000       
   Water     24.4            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


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