ChemSpider 2D Image | Kuraridinol | C26H32O7

Kuraridinol

  • Molecular FormulaC26H32O7
  • Average mass456.528 Da
  • Monoisotopic mass456.214813 Da
  • ChemSpider ID4477337

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2,4-Dihydroxy-3-(5-hydroxy-2-isopropenyl-5-methylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(5-hydroxy-2-isopropenyl-5-methylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(5-hydroxy-2-isopropényl-5-méthylhexyl)-6-méthoxyphényl]-3-(2,4-dihydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[2,4-dihydroxy-3-[5-hydroxy-5-methyl-2-(1-methylethenyl)hexyl]-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-, (2E)- [ACD/Index Name]
Kuraridinol
(2E)-1-{2,4-dihydroxy-3-[5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl]-6-methoxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
C17445
  • Miscellaneous

    • Chemical Class:

      A member of the class of chalcones that is <stereo>trans</stereo>-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1 -en-2-yl)hexyl group at position 3 respectively. ChEBI CHEBI:81094
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1; -en-2-yl)hexyl group at position 3 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81094
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl gr oup at position 3 respectively. ChEBI CHEBI:81094

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 233.4±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2027.64
ACD/KOC (pH 5.5): 8033.14
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 552.09
ACD/KOC (pH 7.4): 2187.29
Polar Surface Area: 127 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 365.2±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-017  (Modified Grain method)
    Subcooled liquid VP: 2.88E-014 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):  0.1742
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9892 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 :   9.19E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -22.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0029
   Biowin2 (Non-Linear Model)     :   0.6920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0482  (months      )
   Biowin4 (Primary Survey Model) :   3.1808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0432
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6189
 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):  3.84E-012 Pa (2.88E-014 mm Hg)
  Log Koa (Koawin est  ): 28.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+005 
       Octanol/air (Koa) model:  4.42E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.7016 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 286.3616 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.145 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.893 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   733.439 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   500.072 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.327E+005
      Log Koc:  5.367 

 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 = 2.951 (BCF = 892.9)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+021  hours   (5.672E+019 days)
    Half-Life from Model Lake : 1.485E+022  hours   (6.187E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       1.48e-010       0.842        1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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