ChemSpider 2D Image | (R)-3-hydroxy-3-phenylpropionic acid | C9H10O3

(R)-3-hydroxy-3-phenylpropionic acid

  • Molecular FormulaC9H10O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323741
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-Hydroxy-3-phenylpropanoic acid [ACD/IUPAC Name]
(3R)-3-Hydroxy-3-phenylpropansäure [German] [ACD/IUPAC Name]
(R)-(+)-3-HYDROXY-3-PHENYLPROPIONIC ACID
(R)-3-hydroxy-3-phenylpropionic acid
Acide (3R)-3-hydroxy-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-hydroxy-, (βR)- [ACD/Index Name]
MFCD00145219 [MDL number]
(+)-(R)-3-hydroxy-3-phenylpropanoic acid
(R)-(+)-3-HYDROXY-3-PHENYL PROPIONIC ACID
(R)-(+)-3-HYDROXY-3-PHENYLPROPIONICACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  1.184e+005
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2302e+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 :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0279
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3785  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1279  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6408
   Biowin6 (MITI Non-Linear Model):   0.7613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9557
 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):  0.00396 Pa (2.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4993 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0419 (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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.51E+008  hours   (1.463E+007 days)
    Half-Life from Model Lake :  3.83E+009  hours   (1.596E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.63e-005       17.7         1000       
   Water     32.4            208          1000       
   Soil      67.6            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 396 hr




                    

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