ChemSpider 2D Image | 4-(3,4-Dipropoxyphenyl)-4-oxobutanoic acid | C16H22O5

4-(3,4-Dipropoxyphenyl)-4-oxobutanoic acid

  • Molecular FormulaC16H22O5
  • Average mass294.343 Da
  • Monoisotopic mass294.146729 Da
  • ChemSpider ID1793861

More details:






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

4-(3,4-Dipropoxyphenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(3,4-Dipropoxyphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(3,4-Dipropoxy-phenyl)-4-oxo-butyric acid
Acide 4-(3,4-dipropoxyphényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, γ-oxo-3,4-dipropoxy- [ACD/Index Name]
568553-00-4 [RN]
MFCD03970015 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 169.6±19.4 °C
Index of Refraction: 1.513
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 77.51
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 73 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 262.6±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-008  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  85.26
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.543 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   3.62E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9508
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7746  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9407  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8478
   Biowin6 (MITI Non-Linear Model):   0.8345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6975
 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):  0.000357 Pa (2.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0084 
       Octanol/air (Koa) model:  6.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9584 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.83
      Log Koc:  1.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.775E+007  hours   (1.156E+006 days)
    Half-Life from Model Lake : 3.027E+008  hours   (1.261E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.00088         6.12         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.297           3.24e+003    0          
     Persistence Time: 774 hr




                    

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