ChemSpider 2D Image | Malayenolide D | C27H36O7

Malayenolide D

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID8727795

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aS,4Z,8S,8aS,9S,11S,12R,12aR)-9-Acetoxy-1,5,8a,12-tetramethyl-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl 3-methyl-2-butenoate [ACD/IUPAC Name]
(3aS,4Z,8S,8aS,9S,11S,12R,12aR)-9-Acetoxy-1,5,8a,12-tetramethyl-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (3aS,4Z,8S,8aS,9S,11S,12R,12aR)-9-(acetyloxy)-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodecahydro-1,5,8a,12-tetramethyl-2-oxo-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl ester [ACD/Index Name]
3-Méthyl-2-buténoate de (3aS,4Z,8S,8aS,9S,11S,12R,12aR)-9-acétoxy-1,5,8a,12-tétraméthyl-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodécahydro-11,12-époxybenzo[4,5]cyclodéca[1,2-b]furan-8-yle [French] [ACD/IUPAC Name]
Malayenolide D
(3aS,4Z,8S,8aS,9S,11S,12R,12aR)-9-(acetyloxy)-1,5,8a,12-tetramethyl-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl 3-methylbut-2-enoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455601/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 248.0±30.2 °C
Index of Refraction: 1.548
Molar Refractivity: 124.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.68
ACD/KOC (pH 5.5): 3150.78
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.68
ACD/KOC (pH 7.4): 3150.78
Polar Surface Area: 91 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 393.6±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.57E-009 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):  0.1612
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23355 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Esters
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3299
   Biowin2 (Non-Linear Model)     :   0.8403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1425  (months      )
   Biowin4 (Primary Survey Model) :   3.5362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6305
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5609
 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):  7.43E-007 Pa (5.57E-009 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.8383 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.453125 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.762 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.486E+005
      Log Koc:  5.172 

 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 = 2.747 (BCF = 558.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+008  hours   (4.652E+006 days)
    Half-Life from Model Lake : 1.218E+009  hours   (5.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00392         0.233        1000       
   Water     10.4            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  9.83            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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