ChemSpider 2D Image | (2S,3R)-2,3-Dihydroxy-3-phenylpropanoic acid | C9H10O4

(2S,3R)-2,3-Dihydroxy-3-phenylpropanoic acid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID644484

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2,3-Dihydroxy-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S,3R)-2,3-Dihydroxy-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (2S,3R)-2,3-dihydroxy-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α,β-dihydroxy-, (αS,βR)- [ACD/Index Name]
55449-79-1 [RN]
M74

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

Density: 1.4±0.1 g/cm3
Boiling Point: 409.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 215.6±25.2 °C
Index of Refraction: 1.612
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 129.5±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1.455e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.29e+004 mg/L (16 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  9e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  12900.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  90000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -7.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1791
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5031  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6543
   Biowin6 (MITI Non-Linear Model):   0.7636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8967
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 8.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0414 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (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: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.359E+006  hours   (9.829E+004 days)
    Half-Life from Model Lake : 2.573E+007  hours   (1.072E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.018           12.8         1000       
   Water     30.3            208          1000       
   Soil      69.6            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 403 hr

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