ChemSpider 2D Image | Benzyl acetoacetate | C11H12O3

Benzyl acetoacetate

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID125497

More details:






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

226-416-4 [EINECS]
3-Oxobutanoate de benzyle [French] [ACD/IUPAC Name]
5396-89-4 [RN]
Acetoacetic acid, benzyl ester
Acetoacetic acid, benzyl ester (8CI)
Benzyl 3-oxobutanoate [ACD/IUPAC Name]
Benzyl acetoacetate
Benzyl acetylacetate
Benzyl β-ketobutyrate
Benzyl-3-oxobutanoat [German] [ACD/IUPAC Name]
More...

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

F9S0XGV18X [DBID]
. [DBID]
00445_FLUKA [DBID]
10898_FLUKA [DBID]
295892_ALDRICH [DBID]
AI3-06229 [DBID]
CCRIS 4693 [DBID]
FEMA No. 2136 [DBID]
MFCD00008785 [DBID]
NSC 4391 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 298.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 120.7±20.4 °C
Index of Refraction: 1.509
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 247.41
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 247.26
Polar Surface Area: 43 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 172.4±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00231  (Modified Grain method)
    Subcooled liquid VP: 0.00446 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):  6531
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -6.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6370
   Biowin6 (MITI Non-Linear Model):   0.7652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2962
 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):  0.595 Pa (0.00446 mm Hg)
  Log Koa (Koawin est  ): 7.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  6.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000182 
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.000516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6586 E-12 cm3/molecule-sec
      Half-Life =     1.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.65
      Log Koc:  1.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.804E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.446  days   
  Kb Half-Life at pH 7:      44.461  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.080 (BCF = 1.203)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.527E+004  hours   (3553 days)
    Half-Life from Model Lake : 9.303E+005  hours   (3.876E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.201           38.5         1000       
   Water     35              360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 587 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form