ChemSpider 2D Image | Gingerenone C | C20H22O4

Gingerenone C

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID4476437

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-on [German] [ACD/IUPAC Name]
(4E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one [ACD/IUPAC Name]
(4E)-1-(4-Hydroxy-3-méthoxyphényl)-7-(4-hydroxyphényl)-4-heptén-3-one [French] [ACD/IUPAC Name]
1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one
128701-01-9 [RN]
4-Hepten-3-one, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (4E)- [ACD/Index Name]
Gingerenone C
(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one
1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one [ACD/IUPAC Name]
4-HEPTEN-3-ONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

    • Chemical Class:

      A diarylheptanoid that is (4<stereo>E</stereo>)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isola ted from the rhizomes of <ital>Curcuma kwangsiensis</ital>. ChEBI CHEBI:70703
      A diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isola; ted from the rh izomes of Curcuma kwangsiensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70703
      A diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhiz omes of Curcuma kwangsiensis. ChEBI CHEBI:70703

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 196.9±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.55
ACD/KOC (pH 5.5): 1354.53
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.78
ACD/KOC (pH 7.4): 1348.24
Polar Surface Area: 67 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 277.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-011  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  10.63
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7901 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 :   3.01E-016  atm-m3/mole
   Group Method:   1.73E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0719
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3026
 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):  5.28E-007 Pa (3.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68 
       Octanol/air (Koa) model:  2.4E+005 
   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 = 136.0604 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.9004 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.898 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.758E+004
      Log Koc:  4.890 

 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 = 2.444 (BCF = 278)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.114E+012  hours   (2.548E+011 days)
    Half-Life from Model Lake :  6.67E+013  hours   (2.779E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       3.68e-007       1.82         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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