ChemSpider 2D Image | Ethyl (2R)-2-hydroxy-4-phenylbutanoate | C12H16O3

Ethyl (2R)-2-hydroxy-4-phenylbutanoate

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID2015613

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Hydroxy-4-phénylbutanoate d'éthyle [French] [ACD/IUPAC Name]
(R)-(-)-2-Hydroxy-4-phenylbutyric acid ethyl ester
(R)-2-Hydroxy-4-phenylbutyric acid ethyl ester
2OVYQ2R &&R Form [WLN]
2OVYQ2R &&R-(-)- Form [WLN]
90315-82-5 [RN]
Benzenebutanoic acid, α-hydroxy-, ethyl ester, (αR)- [ACD/Index Name]
Ethyl (αR)-α-hydroxybenzenebutanoate
Ethyl (2R)-2-hydroxy-4-phenylbutanoate [ACD/IUPAC Name]
Ethyl-(2R)-2-hydroxy-4-phenylbutanoat [German] [ACD/IUPAC Name]
More...

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

MFCD00077794 [DBID]
QP7IWH2QOX [DBID]
460826_ALDRICH [DBID]
56114_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC00395671 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 330.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 137.6±17.3 °C
Index of Refraction: 1.519
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.97
ACD/KOC (pH 5.5): 348.25
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.97
ACD/KOC (pH 7.4): 348.25
Polar Surface Area: 47 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 189.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  3985
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2792.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -3.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1641
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.7718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5665
 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):  0.00835 Pa (6.26E-005 mm Hg)
  Log Koa (Koawin est  ): 5.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  6.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  5.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7976 E-12 cm3/molecule-sec
      Half-Life =     0.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.95
      Log Koc:  1.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.398E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.862  days   
  Kb Half-Life at pH 7:     148.622  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.010 (BCF = 1.023)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      164.9  hours   (6.871 days)
    Half-Life from Model Lake :       1920  hours   (80 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            21.8         1000       
   Water     34.2            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0972          3.24e+003    0          
     Persistence Time: 403 hr

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