ChemSpider 2D Image | Eugenin | C11H10O4

Eugenin

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID9777

More details:

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

480-34-2 [RN]
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl- [ACD/Index Name]
5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one
5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-7-méthoxy-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5-HYDROXY-7-METHOXY-2-METHYLCHROMONE
Eugenin [Wiki]
2-Methyl-5-hydroxy-7-methoxychromone
5073-15-4 [RN]
More...

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

AN-970/40920732 [DBID]
ZINC00336322 [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from <ital>Pison ia aculeata</ital>. ChEBI CHEBI:67374
      A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pison; ia a culeata. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67374
      A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia acu leata. ChEBI CHEBI:67374
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 389.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 157.2±21.4 °C
Index of Refraction: 1.588
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 42.45
ACD/KOC (pH 5.5): 492.85
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 52.21
Polar Surface Area: 56 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 157.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-006  (Modified Grain method)
    Subcooled liquid VP: 4.52E-005 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):  812.3
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3238.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -6.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0358
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6946
   Biowin6 (MITI Non-Linear Model):   0.7001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4574
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.000287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.5206 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.45
      Log Koc:  1.872 

 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 = 0.515 (BCF = 3.275)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.588E+004  hours   (3578 days)
    Half-Life from Model Lake :  9.37E+005  hours   (3.904E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0283          0.902        1000       
   Water     19.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.216           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement