ChemSpider 2D Image | Ablukast | C28H34O8


  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID51496

More details:

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

2H-1-Benzopyran-2-carboxylic acid, 6-acetyl-7-[[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy]-3,4-dihydro- [ACD/Index Name]
6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-2-chromancarbonsäure [German] [ACD/IUPAC Name]
6-Acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-2-chromanecarboxylic acid [ACD/IUPAC Name]
6-acetyl-7-{[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl]oxy}-3,4-dihydro-2H-chromene-2-carboxylic acid
96566-25-5 [RN]
Ablukastum [Latin]
Acide 6-acétyl-7-{[5-(4-acétyl-3-hydroxy-2-propylphénoxy)pentyl]oxy}-2-chromanecarboxylique [French] [ACD/IUPAC Name]
Ulpax [Trade name]
(±)-6-Acetyl-7-((5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyl)oxy)-2-chromancarboxylic Acid

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

D02739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 730.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 240.9±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 133.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 20.54
ACD/KOC (pH 5.5): 56.92
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 119 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 408.8±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-016  (Modified Grain method)
    Subcooled liquid VP: 2.3E-013 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):  0.0234
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.168E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -15.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2174
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1493  (months      )
   Biowin4 (Primary Survey Model) :   3.6035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5468
   Biowin6 (MITI Non-Linear Model):   0.1630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0652
 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):  3.07E-011 Pa (2.3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+004 
       Octanol/air (Koa) model:  2.07E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2780 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.77E+004
      Log Koc:  4.248 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+014  hours   (7.482E+012 days)
    Half-Life from Model Lake : 1.959E+015  hours   (8.163E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000134        1.07         1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 5.73e+003 hr


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