ChemSpider 2D Image | kuhistaferone | C22H30O6

kuhistaferone

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID552673
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



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

(2R,3R,3aS,4R,6aR)-2-Hydroxy-6a-isopropyl-4-methyl-4-(3-oxobutyl)hexahydro-2H-cyclopenta[b]furan-3-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(2R,3R,3aS,4R,6aR)-2-Hydroxy-6a-isopropyl-4-methyl-4-(3-oxobutyl)hexahydro-2H-cyclopenta[b]furan-3-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (2R,3R,3aS,4R,6aR)-2-hydroxy-6a-isopropyl-4-méthyl-4-(3-oxobutyl)hexahydro-2H-cyclopenta[b]furan-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (2R,3R,3aS,4R,6aR)-hexahydro-2-hydroxy-4-methyl-6a-(1-methylethyl)-4-(3-oxobutyl)-2H-cyclopenta[b]furan-3-yl ester [ACD/Index Name]
kuhistaferone
(+)-kuhistaferone
(2R,3R,4R,6aR)-2-hydroxy-6a-isopropyl-4-methyl-4-(3-oxobutyl)hexahydro-2H-cyclopenta[b]furan-3-yl rel-4-hydroxybenzoate
4-Hydroxy-benzoic acid 2-hydroxy-6a-isopropyl-4-methyl-4-(3-oxo-butyl)-hexahydro-cyclopenta[b]furan-3-yl ester
Benzoic acid, 4-hydroxy-, (2R,3R,4R,6aR)-hexahydro-2-hydroxy-4-methyl-6a-(1-methylethyl)-4-(3-oxobutyl)-2H-cyclopenta[b]furan-3-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 182.5±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.31
ACD/KOC (pH 5.5): 1637.42
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 179.26
ACD/KOC (pH 7.4): 1350.70
Polar Surface Area: 93 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 317.7±5.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-012  (Modified Grain method)
    Subcooled liquid VP: 4.64E-010 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):  114.2
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-019  atm-m3/mole
   Group Method:   4.55E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -16.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3020
   Biowin2 (Non-Linear Model)     :   0.0228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2374  (months      )
   Biowin4 (Primary Survey Model) :   3.3436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5335
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0317
 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):  6.19E-008 Pa (4.64E-010 mm Hg)
  Log Koa (Koawin est  ): 19.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.5 
       Octanol/air (Koa) model:  1.09E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6926 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  174.6
      Log Koc:  2.242 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.396E-004  L/mol-sec
  Kb Half-Life at pH 8:     157.359  years  
  Kb Half-Life at pH 7:    1573.591  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.624 (BCF = 42.05)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+015  hours   (8.384E+013 days)
    Half-Life from Model Lake : 2.195E+016  hours   (9.146E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       7.6e-009        2.96         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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