ChemSpider 2D Image | Ethyl 4-(4-hexylphenyl)-4-oxobutanoate | C18H26O3

Ethyl 4-(4-hexylphenyl)-4-oxobutanoate

  • Molecular FormulaC18H26O3
  • Average mass290.397 Da
  • Monoisotopic mass290.188202 Da
  • ChemSpider ID3468530

More details:

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

4-(4-Hexylphényl)-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-hexyl-γ-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-hexylphenyl)-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-(4-hexylphenyl)-4-oxobutanoat [German] [ACD/IUPAC Name]
312943-18-3 [RN]
Ethyl 4-(4-hexylphenyl)-4-oxobutyrate
MFCD00807369 [MDL number]

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

ZINC02570205 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 412.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 179.1±26.8 °C
Index of Refraction: 1.497
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6254.08
ACD/KOC (pH 5.5): 18150.37
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6254.08
ACD/KOC (pH 7.4): 18150.37
Polar Surface Area: 43 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 289.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.5067
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9534
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6336
   Biowin6 (MITI Non-Linear Model):   0.6948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1824
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  0.00509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7733 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2975
      Log Koc:  3.473 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.463 (BCF = 29.07)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.865E+004  hours   (777.1 days)
    Half-Life from Model Lake : 2.036E+005  hours   (8484 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.432           17.4         1000       
   Water     13.3            360          1000       
   Soil      63              720          1000       
   Sediment  23.2            3.24e+003    0          
     Persistence Time: 790 hr

Click to predict properties on the Chemicalize site


Advertisement