ChemSpider 2D Image | 2694110 | C10H10O4

2694110

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID2015584
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-O-Acetyl-D-mandelic Acid
(-)-O-Acetylmandelic acid
(2R)-Acetoxy(phenyl)acetic acid [ACD/IUPAC Name]
(2R)-Acetoxy(phenyl)essigsäure [German] [ACD/IUPAC Name]
(R)-(-)-o-Acetylmandelic Acid
(R)-(-)-α-acetoxyphenylacetic acid
2694110
51019-43-3 [RN]
Acide (2R)-acétoxy(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(acetyloxy)-, (αR)- [ACD/Index Name]
More...

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

MFCD00004249 [DBID]
253030_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 317.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 125.0±18.1 °C
Index of Refraction: 1.541
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 154.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 0.000627 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):  9728
       log Kow used: 1.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.14e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16784 mg/L
    Wat Sol (Exper. database match) =  11400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.309E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -7.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0301
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2969  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6911
   Biowin6 (MITI Non-Linear Model):   0.7995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8893
 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):  0.0836 Pa (0.000627 mm Hg)
  Log Koa (Koawin est  ): 8.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  0.000147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.0116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5161 E-12 cm3/molecule-sec
      Half-Life =     1.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.95
      Log Koc:  1.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+006  hours   (4.563E+004 days)
    Half-Life from Model Lake : 1.195E+007  hours   (4.978E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0247          34.2         1000       
   Water     29.3            208          1000       
   Soil      70.7            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 408 hr




                    

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