ChemSpider 2D Image | (2R,2aS,4aR,7aR,7bR)-3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate | C23H28O7

(2R,2aS,4aR,7aR,7bR)-3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID116495
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,2aS,4aR,7aR,7bR)-3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(2R,2aS,4aR,7aR,7bR)-3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-méthylbenzoate de (2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-triméthyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aS,4aR,7aR,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
135247-96-0 [RN]
Armillaritin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 617.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 213.0±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.01
ACD/KOC (pH 5.5): 1649.39
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 133.25
ACD/KOC (pH 7.4): 998.97
Polar Surface Area: 124 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 295.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-012 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):  21.65
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Phenols
       Salicylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -16.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7766
   Biowin6 (MITI Non-Linear Model):   0.3430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2010
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 19.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  5.97E+006 
   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 = 262.9160 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.291 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   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    :  250.3
      Log Koc:  2.398 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.230E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.525  years  
  Kb Half-Life at pH 7:      35.253  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.670 (BCF = 46.75)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.875E+014  hours   (4.114E+013 days)
    Half-Life from Model Lake : 1.077E+016  hours   (4.489E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.56e-006       0.975        1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.72e+003 hr




                    

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