ChemSpider 2D Image | p-Hydroxymandelic acid | C8H8O4

p-Hydroxymandelic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID321

More details:






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

p-Hydroxymandelic acid
(±)-α,4-dihydroxy-Benzeneacetic acid
(RS)-p-Hydroxymandelic acid
2-(4-Hydroxyphenyl)-2-hydroxyacetic acid
230-569-2 [EINECS]
2-hydroxy-2-(4-hydroxyphenyl)acetic acid
4-Hydroxy-DL-mandelic acid
4-hydroxymandelic acid
4-Hydroxyphenylglycolic acid
7198-10-9 [RN]
More...

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

1198-84-1,7198-10-9 [DBID]
C03198 [DBID]
C05343 [DBID]
C11527 [DBID]
CCRIS 4693 [DBID]
CHEBI:16388 [DBID]
CPD-105 [DBID]
CPD-106 [DBID]
MFCD00149283 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 405.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 213.1±21.1 °C
Index of Refraction: 1.637
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 113.6±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-007  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  1e+006
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -10.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0147
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4085  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6415
   Biowin6 (MITI Non-Linear Model):   0.7391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8877
 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):  0.000789 Pa (5.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9976 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.177 (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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+009  hours   (4.406E+007 days)
    Half-Life from Model Lake : 1.154E+010  hours   (4.806E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.9e-005        5.58         1000       
   Water     34              208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr




                    

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