ChemSpider 2D Image | Rhapontigenin | C15H14O4

Rhapontigenin

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID4478875
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzenediol, 5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]- [ACD/Index Name]
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol
5-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-benzenediol [ACD/IUPAC Name]
5-[(E)-2-(3-Hydroxy-4-méthoxyphényl)vinyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]benzene-1,3-diol
Rhapontigenin
(E)-5-(3-Hydroxy-4-methoxystyryl)benzene-1,3-diol
[500-65-2]
5-?[(1E)-?2-?(3-?HYDROXY-?4-?METHOXYPHENYL)ETHENYL]-?1,?3-?BENZENEDIOL
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 503.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 258.4±26.8 °C
Index of Refraction: 1.722
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.45
ACD/KOC (pH 5.5): 724.18
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 67.97
ACD/KOC (pH 7.4): 708.76
Polar Surface Area: 70 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 191.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.27E-008 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):  265.4
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-018  atm-m3/mole
   Group Method:   7.39E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -15.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1039
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.2067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  1.1E-005 Pa (8.27E-008 mm Hg)
  Log Koa (Koawin est  ): 18.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  5.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.6496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.2496 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.890 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.033 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.43E+004
      Log Koc:  4.808 

 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 = 1.540 (BCF = 34.64)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.273E+013  hours   (5.305E+011 days)
    Half-Life from Model Lake : 1.389E+014  hours   (5.788E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       8.01e-009       0.684        1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form