ChemSpider 2D Image | (2E)-1-[2,4-Dihydroxy-3-(2-isopropenyl-5-methyl-4-hexen-1-yl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one | C26H30O6

(2E)-1-[2,4-Dihydroxy-3-(2-isopropenyl-5-methyl-4-hexen-1-yl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID8130425

  • 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-(2-isopropenyl-5-methyl-4-hexen-1-yl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(2-isopropenyl-5-methyl-4-hexen-1-yl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(2-isopropényl-5-méthyl-4-hexén-1-yl)-6-méthoxyphényl]-3-(2,4-dihydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-{2,4-dihydroxy-6-methoxy-3-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]phenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-[5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]phenyl]-3-(2,4-dihydroxyphenyl)-, (2E)- [ACD/Index Name]
(E)-1-[2,4-Dihydroxy-3-(2-isopropenyl-5-methyl-hex-4-enyl)-6-methoxy-phenyl]-3-(2,4-dihydroxy-phenyl)-propenone
34981-25-4 [RN]
kuraridin
Kuraridine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 221.3±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23541.48
ACD/KOC (pH 5.5): 46414.29
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 5896.06
ACD/KOC (pH 7.4): 11624.66
Polar Surface Area: 107 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 361.1±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-015  (Modified Grain method)
    Subcooled liquid VP: 5.99E-013 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):  0.004312
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072552 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 :   2.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -17.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1954
   Biowin2 (Non-Linear Model)     :   0.9420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3842
 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):  7.99E-011 Pa (5.99E-013 mm Hg)
  Log Koa (Koawin est  ): 25.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+004 
       Octanol/air (Koa) model:  4.09E+012 
   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 = 365.0703 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 367.7303 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.095 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.942 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    46.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    36.469 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    35.642 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    :  5.39E+006
      Log Koc:  6.732 

 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 = 3.628 (BCF = 4251)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.698E+016  hours   (1.957E+015 days)
    Half-Life from Model Lake : 5.125E+017  hours   (2.135E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       2.33e-007       0.326        1000       
   Water     1.7             900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 4.04e+003 hr

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