ChemSpider 2D Image | Ethyl 4-(heptyloxy)-γ-oxobenzenebutanoate | C19H28O4

Ethyl 4-(heptyloxy)-γ-oxobenzenebutanoate

  • Molecular FormulaC19H28O4
  • Average mass320.423 Da
  • Monoisotopic mass320.198761 Da
  • ChemSpider ID14361241

More details:

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

143134-90-1 [RN]
4-[4-(Heptyloxy)phényl]-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-(heptyloxy)-γ-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(heptyloxy)-γ-oxobenzenebutanoate
Ethyl 4-[4-(heptyloxy)phenyl]-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-[4-(heptyloxy)phenyl]-4-oxobutanoat [German] [ACD/IUPAC Name]
ethyl 4-(4-heptoxyphenyl)-4-oxobutanoate
Ethyl 4-(4-heptyloxyphenyl)-4-oxobutyrate
MFCD02261464 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 444.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 192.4±23.2 °C
Index of Refraction: 1.493
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10840.48
ACD/KOC (pH 5.5): 26907.71
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10840.48
ACD/KOC (pH 7.4): 26907.71
Polar Surface Area: 53 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 313.5±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-007  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  0.3219
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.173E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0163
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8940
   Biowin6 (MITI Non-Linear Model):   0.9057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1694
 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):  0.00122 Pa (9.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0813 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8393 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2302
      Log Koc:  3.362 

 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 = 1.482 (BCF = 30.37)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   2.1E+004  hours   (875.2 days)
    Half-Life from Model Lake : 2.293E+005  hours   (9554 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.273           6.44         1000       
   Water     14.1            360          1000       
   Soil      60.1            720          1000       
   Sediment  25.6            3.24e+003    0          
     Persistence Time: 729 hr

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