ChemSpider 2D Image | Allyl acetoacetate | C7H10O3

Allyl acetoacetate

  • Molecular FormulaC7H10O3
  • Average mass142.152 Da
  • Monoisotopic mass142.062988 Da
  • ChemSpider ID63867

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Featured data source



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

1118-84-9 [RN]
214-269-9 [EINECS]
3-Oxobutanoate d'allyle [French] [ACD/IUPAC Name]
Acetoacetic acid allyl ester
Acetoacetic acid, allyl ester
Allyl 3-oxobutanoate [ACD/IUPAC Name]
Allyl acetoacetate
Allyl acetylacetate
Allyl-3-oxobutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-, 2-propen-1-yl ester [ACD/Index Name]
More...

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

8HX066J62P [DBID]
10893_FLUKA [DBID]
254959_ALDRICH [DBID]
AI3-04977 [DBID]
MFCD00009811 [DBID]
NSC24280 [DBID]
UNII:8HX066J62P [DBID]
UNII-8HX066J62P [DBID]
ZINC01609020 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 192.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 75.6±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 63.61
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 63.56
Polar Surface Area: 43 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 139.8±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -85 deg C
    BP  (exp database):  196 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.089e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8609
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0028  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8685
   Biowin6 (MITI Non-Linear Model):   0.9350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3679
 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):  53.6 Pa (0.402 mm Hg)
  Log Koa (Koawin est  ): 5.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-008 
       Octanol/air (Koa) model:  5.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.48E-006 
       Octanol/air (Koa) model:  4.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1136 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.546E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.190  days   
  Kb Half-Life at pH 7:      51.902  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4505  hours   (187.7 days)
    Half-Life from Model Lake : 4.924E+004  hours   (2052 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.721           6.53         1000       
   Water     45.7            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 372 hr




                    

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