ChemSpider 2D Image | acetylbenzoin | C16H14O3

acetylbenzoin

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID86112

More details:

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

2-(acetyloxy)-1,2-diphenylethanone
2-Oxo-1,2-diphenylethyl acetate [ACD/IUPAC Name]
2-oxo-1,2-diphenylethyl acetate|α-PHENYLPHENACYL ACETATE
2-Oxo-1,2-diphenylethyl-acetat [German] [ACD/IUPAC Name]
574-06-1 [RN]
Acétate de 2-oxo-1,2-diphényléthyle [French] [ACD/IUPAC Name]
Acetic acid 2-oxo-1,2-diphenyl-ethyl ester
acetylbenzoin
benzoin acetate
Ethanone, 2- (acetyloxy)-1,2-diphenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8KD59RC90V [DBID]
UNII:8KD59RC90V [DBID]
564001_ALDRICH [DBID]
A0610/0028253 [DBID]
BAS 00532283 [DBID]
NCGC00091336-01 [DBID]
NSC 8088 [DBID]
NSC8088 [DBID]
TimTec1_004046 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 167.2±22.4 °C
Index of Refraction: 1.570
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.35
ACD/KOC (pH 5.5): 1142.85
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.35
ACD/KOC (pH 7.4): 1142.85
Polar Surface Area: 43 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 218.9±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  82.7
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.612E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0637
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7990  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4899
   Biowin6 (MITI Non-Linear Model):   0.4869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0516
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0108 Pa (8.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00992 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7736 E-12 cm3/molecule-sec
      Half-Life =     1.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.8
      Log Koc:  2.949 

 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 = 0.653 (BCF = 4.501)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.02E+004  hours   (2925 days)
    Half-Life from Model Lake :  7.66E+005  hours   (3.191E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.211           29.3         1000       
   Water     18.1            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.229           3.24e+003    0          
     Persistence Time: 722 hr

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