ChemSpider 2D Image | (+)-p-bromomandelic acid | C8H7BrO3

(+)-p-bromomandelic acid

  • Molecular FormulaC8H7BrO3
  • Average mass231.043 Da
  • Monoisotopic mass229.957855 Da
  • ChemSpider ID599822

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-p-bromomandelic acid
(2S)-(4-Bromophenyl)(hydroxy)acetic acid [ACD/IUPAC Name]
(2S)-(4-Bromphenyl)(hydroxy)essigsäure [German] [ACD/IUPAC Name]
123484-90-2 [RN]
Acide (2S)-(4-bromophényl)(hydroxy)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-bromo-α-hydroxy-, (αS)- [ACD/Index Name]
(2R)-2-(4-bromophenyl)-2-hydroxyacetic acid
(2R)-2-(4-bromophenyl)-2-hydroxy-acetic acid
(2R)-2-(4-bromophenyl)-2-hydroxy-ethanoic acid
(2S)-2-(4-bromophenyl)-2-hydroxyacetic acid
More...

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

CBE601JX1P [DBID]
UNII:CBE601JX1P [DBID]
UNII-CBE601JX1P [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 397.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 194.2±23.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): -1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 131.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-007  (Modified Grain method)
    MP  (exp database):  117.5 deg C
    Subcooled liquid VP: 7.81E-006 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):  1.373e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8124e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7586
   Biowin2 (Non-Linear Model)     :   0.4528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5570
   Biowin6 (MITI Non-Linear Model):   0.5596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8070
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00104 Pa (7.81E-006 mm Hg)
  Log Koa (Koawin est  ): 8.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  6.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0943 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.00501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2296 E-12 cm3/molecule-sec
      Half-Life =     1.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.236E+005  hours   (1.348E+004 days)
    Half-Life from Model Lake : 3.531E+006  hours   (1.471E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0629          35.5         1000       
   Water     29.8            360          1000       
   Soil      70              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 639 hr

    Click to predict properties on the Chemicalize site


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