ChemSpider 2D Image | 20-O-Acetyl-21-hydroxy-ent-isozonarol | C23H32O4

20-O-Acetyl-21-hydroxy-ent-isozonarol

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID9420769

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

1,2,4-Benzenetriol, 3-[[(1S,4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl]methyl]-, 1-acetate [ACD/Index Name]
2,4-Dihydroxy-3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}phenyl acetate [ACD/IUPAC Name]
2,4-Dihydroxy-3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methyl}phenyl-acetat [German] [ACD/IUPAC Name]
20-O-Acetyl-21-hydroxy-ent-isozonarol
Acétate de 2,4-dihydroxy-3-{[(1S,4aS,8aS)-2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthyl}phényle [French] [ACD/IUPAC Name]
2,4-dihydroxy-3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}phenyl acetate
20-O-acetyl-21-hydroxyent-isozonarol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517764/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 166.5±15.3 °C
Index of Refraction: 1.548
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14494.06
ACD/KOC (pH 5.5): 33116.24
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13417.46
ACD/KOC (pH 7.4): 30656.41
Polar Surface Area: 67 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 335.7±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-011  (Modified Grain method)
    Subcooled liquid VP: 4.55E-009 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):  0.03855
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -9.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.6784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1299  (months      )
   Biowin4 (Primary Survey Model) :   3.2432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6843
 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):  6.07E-007 Pa (4.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.9419 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.590 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.827E+005
      Log Koc:  5.992 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.576E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.433  days   
  Kb Half-Life at pH 7:     224.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.394 (BCF = 2.475e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+008  hours   (5.707E+006 days)
    Half-Life from Model Lake : 1.494E+009  hours   (6.226E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.00217         0.366        1000       
   Water     1.68            1.44e+003    1000       
   Soil      37.4            2.88e+003    1000       
   Sediment  60.9            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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