ChemSpider 2D Image | MFCD00062778 | C12H14O3

MFCD00062778

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID73407

More details:






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

1V2VO1R [WLN]
230-075-7 [EINECS]
4-Oxopentanoate de benzyle [French] [ACD/IUPAC Name]
4-Oxovaleric acid benzyl ester
6939-75-9 [RN]
Benzyl 4-oxopentanoate [ACD/IUPAC Name]
benzyl levulinate
Benzyl-4-oxopentanoat [German] [ACD/IUPAC Name]
MFCD00062778
Pentanoic acid, 4-oxo-, phenylmethyl ester [ACD/Index Name]
More...

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

AM34X4Q295 [DBID]
AI3-02320 [DBID]
NSC406336 [DBID]
NSC57643 [DBID]
UNII:AM34X4Q295 [DBID]
UNII-AM34X4Q295 [DBID]
ZINC01688162 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1594 (estimated with error: 89) NIST Spectra mainlib_341130
    • Retention Index (Linear):

      2526 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 190 C; CAS no: 6939759; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shu, C.-K.; Lawrence, B.M., Formation of 4-alkoxy-.gamma.-valerolactones from levulinic acid and alcohols during storage at room temperature, J. Agric. Food Chem., 43, 1995, 782-784.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 138.3±21.0 °C
Index of Refraction: 1.506
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 225.02
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.57
ACD/KOC (pH 7.4): 225.02
Polar Surface Area: 43 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 188.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000828  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  2109
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1107.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   2.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9585
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.7696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3221
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 7.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4323 E-12 cm3/molecule-sec
      Half-Life =     1.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.81
      Log Koc:  1.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.495E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.652  days   
  Kb Half-Life at pH 7:       1.469  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.458 (BCF = 2.874)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.992E+006  hours   (1.247E+005 days)
    Half-Life from Model Lake : 3.264E+007  hours   (1.36E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00587         30.4         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 651 hr




                    

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