ChemSpider 2D Image | (2R,2'R,4a'S,6'S,8a'S)-4,6'-Dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carbaldehyde | C23H32O5

(2R,2'R,4a'S,6'S,8a'S)-4,6'-Dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carbaldehyde

  • Molecular FormulaC23H32O5
  • Average mass388.497 Da
  • Monoisotopic mass388.224976 Da
  • ChemSpider ID8425183
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,2'R,4a'S,6'S,8a'S)-4,6'-Dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carbaldehyd [German] [ACD/IUPAC Name]
(2R,2'R,4a'S,6'S,8a'S)-4,6'-Dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carbaldehyde [ACD/IUPAC Name]
(2R,2'R,4a'S,6'S,8a'S)-4,6'-Dihydroxy-6-(hydroxyméthyl)-2',5',5',8a'-tétraméthyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carbaldéhyde [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'(2'H)-naphthalene]-5-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6'-dihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-, (2R,2'R,4a'S,6'S,8a'S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 183.9±23.6 °C
Index of Refraction: 1.604
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 972.51
ACD/KOC (pH 5.5): 4785.03
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 756.16
ACD/KOC (pH 7.4): 3720.51
Polar Surface Area: 87 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 308.0±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-014  (Modified Grain method)
    Subcooled liquid VP: 8.56E-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):  0.1496
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-013  atm-m3/mole
   Group Method:   1.58E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -10.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9699  (months      )
   Biowin4 (Primary Survey Model) :   3.3307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7670
   Biowin6 (MITI Non-Linear Model):   0.3956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4243
 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):  1.14E-009 Pa (8.56E-012 mm Hg)
  Log Koa (Koawin est  ): 16.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  6.71E+003 
   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 = 251.2148 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  521.6
      Log Koc:  2.717 

 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 = 3.124 (BCF = 1331)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+009  hours   (8.319E+007 days)
    Half-Life from Model Lake : 2.178E+010  hours   (9.075E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0126          1.02         1000       
   Water     3.68            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 3.55e+003 hr




                    

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