ChemSpider 2D Image | Fpl-55712 Free Base | C27H30O9

Fpl-55712 Free Base

  • Molecular FormulaC27H30O9
  • Average mass498.522 Da
  • Monoisotopic mass498.188995 Da
  • ChemSpider ID94752

More details:

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

4H-1-Benzopyran-2-carboxylic acid, 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl- [ACD/Index Name]
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-1-benzopyran-2-carboxylic acid
7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-chromen-2-carbonsäure [German] [ACD/IUPAC Name]
7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-chromene-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-[3-(4-acétyl-3-hydroxy-2-propylphénoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-chromène-2-carboxylique [French] [ACD/IUPAC Name]
Fpl-55712 Free Base
[40785-97-5] [RN]
40785-97-5 [RN]
40786-08-1 [RN]
4314-67-4 [RN]
More...

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

FPL 55712 [DBID]
Fpl-55712 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2276
      Leukotriene and Related Receptors Tocris Bioscience 2276
      Leukotriene receptor antagonist Tocris Bioscience 2276
      Leukotriene receptor antagonist; inhibits contraction of guinea pig trachealis induced by leukotrienes C4, D4, E4 and F4. Tocris Bioscience 2276

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

Density: 1.3±0.1 g/cm3
Boiling Point: 716.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 238.2±26.4 °C
Index of Refraction: 1.601
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 5.76
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 140 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 379.2±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-019  (Modified Grain method)
    Subcooled liquid VP: 4.53E-016 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):  0.6531
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2799 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.339E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -18.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3630
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2461
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6918
 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):  6.04E-014 Pa (4.53E-016 mm Hg)
  Log Koa (Koawin est  ): 24.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E+007 
       Octanol/air (Koa) model:  4.14E+011 
   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 = 507.5250 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.174 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.674999 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.031 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.416E+017  hours   (1.84E+016 days)
    Half-Life from Model Lake : 4.818E+018  hours   (2.007E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       6.87e-005       0.339        1000       
   Water     6.51            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  28.6            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement