ChemSpider 2D Image | stypoltriolaldehyde | C27H38O5

stypoltriolaldehyde

  • Molecular FormulaC27H38O5
  • Average mass442.588 Da
  • Monoisotopic mass442.271912 Da
  • ChemSpider ID9616962

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-4,5,7'-Trihydroxy-2',4b',8',8',10a'-pentamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7-carbaldehyd [German] [ACD/IUPAC Name]
(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-4,5,7'-Trihydroxy-2',4b',8',8',10a'-pentamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7-carbaldehyde [ACD/IUPAC Name]
(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-4,5,7'-Trihydroxy-2',4b',8',8',10a'-pentaméthyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodécahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7-carbaldéhyde [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'(2'H)-phenanthrene]-7-carboxaldehyde, 3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-4,5,7'-trihydroxy-2',4'b,8',8',10'a-pentamethyl-, (2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R) - [ACD/Index Name]
stypoltriolaldehyde

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 193.2±23.6 °C
Index of Refraction: 1.607
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58925.43
ACD/KOC (pH 5.5): 90187.98
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 35881.30
ACD/KOC (pH 7.4): 54917.93
Polar Surface Area: 87 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 354.8±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.01385
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-018  atm-m3/mole
   Group Method:   2.08E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -16.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5347  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6848
   Biowin6 (MITI Non-Linear Model):   0.1660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0834
 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):  4.08E-010 Pa (3.06E-012 mm Hg)
  Log Koa (Koawin est  ): 23.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+003 
       Octanol/air (Koa) model:  4.63E+010 
   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 =  79.5631 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 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    :  1.564E+005
      Log Koc:  5.194 

 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 = 4.505 (BCF = 3.196e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.922E+014  hours   (2.467E+013 days)
    Half-Life from Model Lake :  6.46E+015  hours   (2.692E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       8.89e-007       3.23         1000       
   Water     0.63            4.32e+003    1000       
   Soil      53.2            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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