ChemSpider 2D Image | (2R,2'R,4a'S,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',6,8a'-pentamethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-carbaldehyde | C23H32O4

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

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID8174949
  • 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'R,8a'S)-4,6'-Dihydroxy-2',5',5',6,8a'-pentamethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-carbaldehyd [German] [ACD/IUPAC Name]
(2R,2'R,4a'S,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',6,8a'-pentamethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-carbaldehyde [ACD/IUPAC Name]
(2R,2'R,4a'S,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',6,8a'-pentaméthyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-carbaldéhyde [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'(2'H)-naphthalene]-7-carboxaldehyde, 3',4',4'a,5',6',7',8',8'a-octahydro-4,6'-dihydroxy-2',5',5',6,8'a-pentamethyl-, (2R,2'R,4a'S,6'R,8a'S)- [ACD/Index Name]
(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,6',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
159096-49-8 [RN]
F1839-I
MFCD00935073

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 177.2±23.6 °C
Index of Refraction: 1.587
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8716.26
ACD/KOC (pH 5.5): 22989.39
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6458.93
ACD/KOC (pH 7.4): 17035.61
Polar Surface Area: 67 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 310.7±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  0.349
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   1.94E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7705  (months      )
   Biowin4 (Primary Survey Model) :   3.1558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7506
   Biowin6 (MITI Non-Linear Model):   0.3695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9215
 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):  8.15E-008 Pa (6.11E-010 mm Hg)
  Log Koa (Koawin est  ): 18.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  5.86E+005 
   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 = 247.9418 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8925
      Log Koc:  3.951 

 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 = 3.991 (BCF = 9790)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.825E+010  hours   (2.427E+009 days)
    Half-Life from Model Lake : 6.354E+011  hours   (2.648E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       9.59e-005       1.04         1000       
   Water     2.2             1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.9            1.3e+004     0          
     Persistence Time: 5.35e+003 hr




                    

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