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ChemSpider 2D Image | tubiferal A | C30H42O5

tubiferal A

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID8633377
  • defined stereocentres - 9 of 9 defined stereocentres


More details:



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(3R,3aR,3bR,8R,9R,10aR,12aR,12bR,13aS)-8,9-Dihydroxy-3b,10,10-trimethyl-3-(4-methyl-3-penten-1-yl)-2-oxo-3,3a,3b,4,7,8,9,10,10a,11,12,12a,13,13a-tetradecahydrobenzo[4',5']cyclohepta[1',2':4,5]indeno[2 ,1-b]furan-12b(2H)-carbaldehyd [German] [ACD/IUPAC Name]
(3R,3aR,3bR,8R,9R,10aR,12aR,12bR,13aS)-8,9-Dihydroxy-3b,10,10-trimethyl-3-(4-methyl-3-penten-1-yl)-2-oxo-3,3a,3b,4,7,8,9,10,10a,11,12,12a,13,13a-tetradecahydrobenzo[4',5']cyclohepta[1',2':4,5]indeno[2 ,1-b]furan-12b(2H)-carbaldehyde [ACD/IUPAC Name]
(3R,3aR,3bR,8R,9R,10aR,12aR,12bR,13aS)-8,9-Dihydroxy-3b,10,10-triméthyl-3-(4-méthyl-3-pentén-1-yl)-2-oxo-3,3a,3b,4,7,8,9,10,10a,11,12,12a,13,13a-tétradécahydrobenzo[4',5']cyclohepta[1',2':4,5]indéno[2 ,1-b]furane-12b(2H)-carbaldéhyde [French] [ACD/IUPAC Name]
Benzo[4',5']cyclohept[1',2':4,5]indeno[2,1-b]furan-12b(2H)-carboxaldehyde, 3,3a,3b,4,7,8,9,10,10a,11,12,12a,13,13a-tetradecahydro-8,9-dihydroxy-3b,10,10-trimethyl-3-(4-methyl-3-penten-1-yl)-2-oxo-, (3 R,3aR,3bR,8R,9R,10aR,12aR,12bR,13aS)- [ACD/Index Name]
tubiferal A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 207.8±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3532.77
ACD/KOC (pH 5.5): 12059.66
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3532.77
ACD/KOC (pH 7.4): 12059.66
Polar Surface Area: 84 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 404.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-017  (Modified Grain method)
    Subcooled liquid VP: 1.59E-014 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):  0.3996
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.024E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9787  (months      )
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8617
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4970
 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):  2.12E-012 Pa (1.59E-014 mm Hg)
  Log Koa (Koawin est  ): 13.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.0377 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.511 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1043.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.582 Min
   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    :  6713
      Log Koc:  3.827 

 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 = 2.333 (BCF = 215.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.478E+008  hours   (1.033E+007 days)
    Half-Life from Model Lake : 2.704E+009  hours   (1.127E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000735        0.0253       1000       
   Water     13.6            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  3.52            1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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