ChemSpider 2D Image | MFCD00157065 | C10H12O3

MFCD00157065

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID88527

More details:

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

2051-96-9 [RN]
218-136-6 [EINECS]
2-Hydroxypropanoate de benzyle [French] [ACD/IUPAC Name]
2-Hydroxy-propionic acid benzyl ester
Benzyl 2-hydroxypropanoate [ACD/IUPAC Name]
BENZYL 2-HYDROXYPROPIONATE
benzyl lactate
Benzyl-2-hydroxypropanoat [German] [ACD/IUPAC Name]
MFCD00157065
Propanoic acid, 2-hydroxy-, phenylmethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-15720 [DBID]
NCIOpen2_000515 [DBID]
NSC72745 [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: 280.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 116.8±13.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.33
    ACD/KOC (pH 5.5): 144.88
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.33
    ACD/KOC (pH 7.4): 144.88
    Polar Surface Area: 47 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 156.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    Subcooled liquid VP: 0.000418 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):  2.329e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -3.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1228
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6160
   Biowin6 (MITI Non-Linear Model):   0.7630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6290
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 4.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  2.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  1.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7516 E-12 cm3/molecule-sec
      Half-Life =     1.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.33
      Log Koc:  1.091 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.742E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.144  days   
  Kb Half-Life at pH 7:      21.438  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.554 (BCF = 0.2792)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      269.6  hours   (11.23 days)
    Half-Life from Model Lake :       3054  hours   (127.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            29.3         1000       
   Water     42.8            360          1000       
   Soil      54.3            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 365 hr

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