ChemSpider 2D Image | benzyl mandelate | C15H14O3

benzyl mandelate

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID12884

More details:






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

212-965-7 [EINECS]
890-98-2 [RN]
Benzeneacetic acid, α-hydroxy-, phenylmethyl ester
Benzeneacetic acid, α-hydroxy-, phenylmethyl ester [ACD/Index Name]
Benzeneacetic acid, α-hydroxy-, phenylmethyl ester (9CI)
benzyl 2-hydroxy-2-phenylacetate
Benzyl hydroxy(phenyl)acetate [ACD/IUPAC Name]
benzyl mandelate
Benzyl-hydroxy(phenyl)acetat [German] [ACD/IUPAC Name]
Hydroxy(phényl)acétate de benzyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2QN49PWH71 [DBID]
MFCD00021856 [DBID]
UNII:2QN49PWH71 [DBID]
09318_FLUKA [DBID]
AI3-20078 [DBID]
Maybridge3_000939 [DBID]
MFCD00274325 [DBID] [MDL number]
MFCD00674031 [DBID]
NSC 9522 [DBID]
NSC9522 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 163.0±16.5 °C
Index of Refraction: 1.594
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.35
ACD/KOC (pH 5.5): 803.90
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.35
ACD/KOC (pH 7.4): 803.89
Polar Surface Area: 47 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 201.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 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):  1011
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  487.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.671E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -5.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2213
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5130
   Biowin6 (MITI Non-Linear Model):   0.5796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6485
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 7.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.00048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2103 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.7
      Log Koc:  2.459 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.583E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.067  days   
  Kb Half-Life at pH 7:      50.674  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.383 (BCF = 2.414)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5121  hours   (213.4 days)
    Half-Life from Model Lake :   5.6E+004  hours   (2333 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.994           19.4         1000       
   Water     25.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 524 hr




                    

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