ChemSpider 2D Image | (2R)-Hydroxy(4-methoxyphenyl)acetic acid | C9H10O4

(2R)-Hydroxy(4-methoxyphenyl)acetic acid

  • Molecular FormulaC9H10O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5324592

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-Hydroxy(4-methoxyphenyl)acetic acid [ACD/IUPAC Name]
(2R)-Hydroxy(4-methoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
(R)-2-Hydroxy-2-(4-methoxyphenyl)acetic Acid
20714-89-0 [RN]
Acide (2R)-hydroxy(4-méthoxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-4-methoxy-, (αR)- [ACD/Index Name]
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
(2S)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
(R)-4-METHOXYMANDELIC ACID
(R)-HYDROXY(4-METHOXYPHENYL)ACETIC ACID
More...

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

10502-44-0, 20714-89-0 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.65
    Log Kow (Exper. database match) =  0.63
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  1.251e+005
       log Kow used: 0.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9618e+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 :   4.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.641E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (exp database)
  Log Kaw used:  -7.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0241
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2630  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7312
   Biowin6 (MITI Non-Linear Model):   0.8161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9054
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  6.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4595 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (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: 0.63 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+006  hours   (8.07E+004 days)
    Half-Life from Model Lake : 2.113E+007  hours   (8.804E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.015           7.91         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.0591          1.87e+003    0          
     Persistence Time: 391 hr

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