ChemSpider 2D Image | MFCD00026583 | C22H34O4

MFCD00026583

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID2743486

More details:

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

3-[4-(Dodécyloxy)phényl]-3-oxopropanoate de méthyle [French] [ACD/IUPAC Name]
52244-86-7 [RN]
Benzenepropanoic acid, 4-(dodecyloxy)-β-oxo-, methyl ester [ACD/Index Name]
Methyl 3-[4-(dodecyloxy)phenyl]-3-oxopropanoate [ACD/IUPAC Name]
METHYL 4-(DODECYLOXY)-BENZOYLACETATE
Methyl-3-[4-(dodecyloxy)phenyl]-3-oxopropanoat [German] [ACD/IUPAC Name]
MFCD00026583
Methyl 3-(4-(dodecyloxy)phenyl)-3-oxopropanoate
METHYL-4-(DODECYLOXY)-BENZOYLACETATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 467.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 199.7±21.8 °C
Index of Refraction: 1.490
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165452.45
ACD/KOC (pH 5.5): 189278.39
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 165254.20
ACD/KOC (pH 7.4): 189051.59
Polar Surface Area: 53 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 363.0±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.009927
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -5.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9963
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9171
   Biowin6 (MITI Non-Linear Model):   0.9118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2473
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6868 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.444E+004
      Log Koc:  4.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.117 (BCF = 130.9)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.573E+004  hours   (1489 days)
    Half-Life from Model Lake :   3.9E+005  hours   (1.625E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.14            5.88         1000       
   Water     4.34            360          1000       
   Soil      34.7            720          1000       
   Sediment  60.8            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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