ChemSpider 2D Image | (R)-b-Phenyllactate | C9H9O3

(R)-b-Phenyllactate

  • Molecular FormulaC9H9O3
  • Average mass165.167 Da
  • Monoisotopic mass165.055725 Da
  • ChemSpider ID4574471

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Hydroxy-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-phenylpropanoate [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-phénylpropanoate [French] [ACD/IUPAC Name]
(R)-3-phenyl-Lactate
(R)-a-Hydroxy-3-phenylpropionate
(R)-a-hydroxy-Benzenepropanoate
(R)-b-Phenyllactate
(R)-α-Hydroxy-3-phenylpropionate
(R)-α-hydroxy-Benzenepropanoate
(R)-β-Phenyllactate
More...

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

CHEBI:11009 [DBID]
ZINC00388090 [DBID]
  • Miscellaneous

    • Chemical Class:

      A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. ChEBI CHEBI:11009

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

Density:
Boiling Point: 331.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 168.5±18.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.06

 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):  5.81E-006  (Modified Grain method)
    MP  (exp database):  98 deg C
    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):  6.421e+004
       log Kow used: 1.06 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.979E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0826
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3037  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4948
   Biowin6 (MITI Non-Linear Model):   0.5605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6090
 Ready Biodegradability Prediction:   NO

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  ): 7.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  7.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.000602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9177 E-12 cm3/molecule-sec
      Half-Life =     0.828 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.936 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: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.24E+004  hours   (3433 days)
    Half-Life from Model Lake :  8.99E+005  hours   (3.746E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.287           19.9         1000       
   Water     31.5            208          1000       
   Soil      68.1            416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 380 hr

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