ChemSpider 2D Image | Gingerenone A | C21H24O5

Gingerenone A

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID4445088

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-on [German] [ACD/IUPAC Name]
(4E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one [ACD/IUPAC Name]
(4E)-1,7-Bis(4-hydroxy-3-méthoxyphényl)-4-heptén-3-one [French] [ACD/IUPAC Name]
(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
128700-97-0 [RN]
4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (4E)- [ACD/Index Name]
Gingerenone A
(E)-1,7-bis(4-Hydroxy-3-methoxyphenyl)hept-4-en-3-one
[128700-97-0] [RN]
1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10460 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 200.4±23.6 °C
    Index of Refraction: 1.583
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.14
    ACD/KOC (pH 5.5): 1110.17
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.58
    ACD/KOC (pH 7.4): 1105.24
    Polar Surface Area: 76 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 301.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-012  (Modified Grain method)
    Subcooled liquid VP: 8.09E-010 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):  2.605
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-017  atm-m3/mole
   Group Method:   1.41E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -15.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1895
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2359  (months      )
   Biowin4 (Primary Survey Model) :   3.4078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3384
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1087
 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):  1.08E-007 Pa (8.09E-010 mm Hg)
  Log Koa (Koawin est  ): 19.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.8 
       Octanol/air (Koa) model:  2.74E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0726 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 139.9126 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.917 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.637E+004
      Log Koc:  4.751 

 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 = 2.309 (BCF = 203.8)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.839E+012  hours   (3.266E+011 days)
    Half-Life from Model Lake : 8.552E+013  hours   (3.563E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       1.01e-006       1.86         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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