ChemSpider 2D Image | Pongamol | C18H14O4

Pongamol

  • Molecular FormulaC18H14O4
  • Average mass294.301 Da
  • Monoisotopic mass294.089203 Da
  • ChemSpider ID4478696

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-3-Hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2Z)-3-Hydroxy-1-(4-méthoxy-1-benzofuran-5-yl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2Z)-3-Hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
2-Propen-1-one, 3-hydroxy-1-(4-methoxy-5-benzofuranyl)-3-phenyl-, (2Z)- [ACD/Index Name]
Pongamol
(Z)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
121324-08-1 [RN]
484-33-3 [RN]
AC1NSZR6
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 247.5±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.21
    ACD/KOC (pH 5.5): 1103.92
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 113.32
    ACD/KOC (pH 7.4): 999.09
    Polar Surface Area: 60 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 231.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 4.33E-009 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):  16.59
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2368 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0330
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3912
   Biowin6 (MITI Non-Linear Model):   0.1569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0388
 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):  5.77E-007 Pa (4.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2 
       Octanol/air (Koa) model:  39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6310 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.9
      Log Koc:  2.904 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+009  hours   (1.081E+008 days)
    Half-Life from Model Lake : 2.831E+010  hours   (1.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000705        2.07         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.677           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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