ChemSpider 2D Image | [(1R,2S,6R)-3-Methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)methanone | C25H28O4

[(1R,2S,6R)-3-Methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)methanone

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID552296
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(1R,2S,6R)-3-Methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)methanon [German] [ACD/IUPAC Name]
[(1R,2S,6R)-3-Methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)methanone [ACD/IUPAC Name]
[(1R,2S,6R)-3-Méthyl-2-(3-méthyl-2-butén-1-yl)-6-phényl-3-cyclohexén-1-yl](2,4,6-trihydroxyphényl)méthanone [French] [ACD/IUPAC Name]
[(1R,2S,6R)-3-Methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-en-1-yl](2,4,6-trihydroxyphenyl)methanone
Methanone, (2,4,6-trihydroxyphenyl)[(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-
Methanone, [(1R,2S,6R)-3-methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)- [ACD/Index Name]
methanone, [(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl](2,4,6-trihydroxyphenyl)-
rel-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-en-1-yl](2,4,6-trihydroxyphenyl)methanone
(-)-(2,4,6-Trihydroxyphenyl)[3'-methyl-2'-(3''-methylbut-2''-enyl)-6'-phenylcyclohex-3'-enyl]methanone
(-)-hydroxypanduratin A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS345119 [DBID]
AIDS-345119 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 297.6±26.6 °C
Index of Refraction: 1.602
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 138860.16
ACD/KOC (pH 5.5): 165495.88
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 38129.21
ACD/KOC (pH 7.4): 45443.04
Polar Surface Area: 78 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 334.7±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) =  8.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.001175
       log Kow used: 8.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.25  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0977
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2457
 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):  2.93E-009 Pa (2.2E-011 mm Hg)
  Log Koa (Koawin est  ): 17.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  7.03E+004 
   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 = 397.7393 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.362 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  5.109E+006
      Log Koc:  6.708 

 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 = 2.262 (BCF = 183)
       log Kow used: 8.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.631E+007  hours   (3.18E+006 days)
    Half-Life from Model Lake : 8.325E+008  hours   (3.469E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00328         0.214        1000       
   Water     1.91            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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