ChemSpider 2D Image | Dodecyl (4-acetoacetylphenoxy)acetate | C24H36O5

Dodecyl (4-acetoacetylphenoxy)acetate

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID2288846

More details:






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

(4-Acetoacetylphénoxy)acétate de dodécyle [French] [ACD/IUPAC Name]
298-050-3 [EINECS]
93777-21-0 [RN]
Acetic acid, 2-[4-(1,3-dioxobutyl)phenoxy]-, dodecyl ester [ACD/Index Name]
Dodecyl (4-(1,3-dioxobutyl)phenoxy)acetate
Dodecyl (4-acetoacetylphenoxy)acetate [ACD/IUPAC Name]
Dodecyl 2-[4-(1,3-dioxobutyl)phenoxy]acetate
Dodecyl-(4-acetoacetylphenoxy)acetat [German] [ACD/IUPAC Name]
dodecyl [4-(1,3-dioxobutyl)phenoxy]acetate
Dodecyl 2-(4-(3-oxobutanoyl)phenoxy)acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 524.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 223.2±24.6 °C
Index of Refraction: 1.493
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 209290.39
ACD/KOC (pH 5.5): 223935.25
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 203388.66
ACD/KOC (pH 7.4): 217620.55
Polar Surface Area: 70 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 393.2±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 9.33E-008 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):  0.04468
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9831
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9591
   Biowin6 (MITI Non-Linear Model):   0.9157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  1.24E-005 Pa (9.33E-008 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8681 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4293
      Log Koc:  3.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.590E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.046  days   
  Kb Half-Life at pH 7:      50.464  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.795 (BCF = 62.35)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.903E+006  hours   (3.293E+005 days)
    Half-Life from Model Lake : 8.622E+007  hours   (3.592E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00842         6.78         1000       
   Water     4.87            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  39.6            8.1e+003     0          
     Persistence Time: 2.85e+003 hr




                    

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