ChemSpider 2D Image | 8-Hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyl-7,9,11-tridecatrien-1-yl]-4H-chromen-4-one | C30H42O5

8-Hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyl-7,9,11-tridecatrien-1-yl]-4H-chromen-4-one

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID4451358

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 8-hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyl-7,9,11-tridecatrien-1-yl]- [ACD/Index Name]
8-Hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyl-7,9,11-tridecatrien-1-yl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-Hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyl-7,9,11-tridecatrien-1-yl]-4H-chromen-4-one [ACD/IUPAC Name]
8-Hydroxy-5,7-diméthoxy-3-méthyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentaméthyl-7,9,11-tridécatrién-1-yl]-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 616.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 193.1±25.0 °C
Index of Refraction: 1.529
Molar Refractivity: 143.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 222240.27
ACD/KOC (pH 5.5): 233748.16
ACD/LogD (pH 7.4): 7.32
ACD/BCF (pH 7.4): 211115.95
ACD/KOC (pH 7.4): 222047.81
Polar Surface Area: 65 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 463.3±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) =  9.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-013  (Modified Grain method)
    Subcooled liquid VP: 9.46E-011 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):  4.532e-006
       log Kow used: 9.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017739 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 :   4.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.432E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.73  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0361
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9921  (months      )
   Biowin4 (Primary Survey Model) :   3.4002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0171
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7317
 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):  1.26E-008 Pa (9.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  6.79E+005 
   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 = 449.6945 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.125 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.627495 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.252 Min
   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    :  7.886E+006
      Log Koc:  6.897 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+007  hours   (1.128E+006 days)
    Half-Life from Model Lake : 2.954E+008  hours   (1.231E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00283         0.281        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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