ChemSpider 2D Image | anthoptilide A | C27H34O7

anthoptilide A

  • Molecular FormulaC27H34O7
  • Average mass470.555 Da
  • Monoisotopic mass470.230438 Da
  • ChemSpider ID10478041

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de (3aS,4Z,8R,8aS,9R,12aS)-9-acétoxy-1,5,8a,12-tétraméthyl-2,10-dioxo-2,3a,6,7,8,8a,9,10,12a,13-décahydrobenzo[4,5]cyclodéca[1,2-b]furan-8-yle [French] [ACD/IUPAC Name]
(3aS,4Z,8R,8aS,9R,12aS)-9-Acetoxy-1,5,8a,12-tetramethyl-2,10-dioxo-2,3a,6,7,8,8a,9,10,12a,13-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3aS,4Z,8R,8aS,9R,12aS)-9-Acetoxy-1,5,8a,12-tetramethyl-2,10-dioxo-2,3a,6,7,8,8a,9,10,12a,13-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aS,4Z,8R,8aS,9R,12aS)-9-(acetyloxy)-2,3a,6,7,8,8a,9,10,12a,13-decahydro-1,5,8a,12-tetramethyl-2,10-dioxobenzo[4,5]cyclodeca[1,2-b]furan-8-yl ester, (2E)- [ACD/Index Name]
anthoptilide A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496234/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 260.6±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1539.51
ACD/KOC (pH 5.5): 6654.68
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1539.51
ACD/KOC (pH 7.4): 6654.68
Polar Surface Area: 96 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 395.3±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.06515
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.831E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8690
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6592
   Biowin6 (MITI Non-Linear Model):   0.1116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3543
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  38.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.1062 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   105.846870 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.591 Min
   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    :  1.616E+005
      Log Koc:  5.208 

 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 = 3.113 (BCF = 1297)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.203E+007  hours   (3.835E+006 days)
    Half-Life from Model Lake : 1.004E+009  hours   (4.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00666         0.207        1000       
   Water     11.9            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement