ChemSpider 2D Image | talaroconvolutin A | C32H41NO3

talaroconvolutin A

  • Molecular FormulaC32H41NO3
  • Average mass487.673 Da
  • Monoisotopic mass487.308655 Da
  • ChemSpider ID4977457
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(5Z)-5-(4-Hydroxybenzyliden)-3-({(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E)-4-methyl-2-hexen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}carbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Hydroxybenzylidène)-3-({(1R,2S,4aS,6S,8aR)-3,4a,6-triméthyl-2-[(2E)-4-méthyl-2-hexén-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}carbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(5Z)-5-(4-Hydroxybenzylidene)-3-({(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E)-4-methyl-2-hexen-2-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
2H-Pyrrol-2-one, 3-[[(1R,2S,4aS,6S,8aR)-2-[(1E)-1,3-dimethyl-1-penten-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-3,4a,6-trimethyl-1-naphthalenyl]carbonyl]-1,5-dihydro-5-[(4-hydroxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
talaroconvolutin A
3-{[3-(1,3-Dimethylpent-1-enyl)(2S,3S,8S,6R)-4,6,8-trimethylbicyclo[4.4.0]dec-4-en-2-yl]carbonyl}-5-[(4-hydroxyphenyl)methylene]-3-pyrrolin-2-one

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

AIDS097033 [DBID]
AIDS-097033 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 665.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 356.2±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.57
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 290039.53
ACD/KOC (pH 5.5): 282866.47
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 286483.38
ACD/KOC (pH 7.4): 279398.28
Polar Surface Area: 66 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 441.0±3.0 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) =  8.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-016  (Modified Grain method)
    Subcooled liquid VP: 2.95E-013 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):  8.093e-005
       log Kow used: 8.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038132 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.91  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6642
   Biowin2 (Non-Linear Model)     :   0.0764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8890  (months      )
   Biowin4 (Primary Survey Model) :   3.2136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1947
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8725
 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):  3.93E-011 Pa (2.95E-013 mm Hg)
  Log Koa (Koawin est  ): 22.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+004 
       Octanol/air (Koa) model:  4.79E+009 
   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 = 292.7770 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.304 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.113750 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.452 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    :  3.083E+007
      Log Koc:  7.489 

 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 = 2.199 (BCF = 158.1)
       log Kow used: 8.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+012  hours   (5.282E+010 days)
    Half-Life from Model Lake : 1.383E+013  hours   (5.762E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00247         0.301        1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.92e+003 hr




                    

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