ChemSpider 2D Image | (2E)-3-Phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one | C20H20O4

(2E)-3-Phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID10164615

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-Phényl-1-[2,4,6-trihydroxy-3-(3-méthyl-2-butén-1-yl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one
Desmethylisoxanthohumol

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

AIDS003487 [DBID]
AIDS-003487 [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: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 288.5±26.6 °C
Index of Refraction: 1.658
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5382.88
ACD/KOC (pH 5.5): 16177.29
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 1657.64
ACD/KOC (pH 7.4): 4981.75
Polar Surface Area: 78 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 260.9±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-012  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  0.1976
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.009 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 :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1301
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1695
 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):  1.11E-007 Pa (8.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  5.38E+003 
   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 = 308.2660 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 310.9260 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.982 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.768 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (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    :  2.726E+005
      Log Koc:  5.436 

 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 = 3.175 (BCF = 1497)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.173E+008  hours   (2.989E+007 days)
    Half-Life from Model Lake : 7.825E+009  hours   (3.261E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00368         0.357        1000       
   Water     3.31            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  57              8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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