ChemSpider 2D Image | (1S,2S,5S,8R,11R,12R)-5-Methoxy-2,12-dimethyl-6-methylene-16-oxapentacyclo[10.3.2.1~5,8~.0~1,11~.0~2,8~]octadecane-7,17-dione | C21H28O4

(1S,2S,5S,8R,11R,12R)-5-Methoxy-2,12-dimethyl-6-methylene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID10203504
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2S,5S,8R,11R,12R)-5-Methoxy-2,12-dimethyl-6-methylen-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-7,17-dion [German] [ACD/IUPAC Name]
(1S,2S,5S,8R,11R,12R)-5-Methoxy-2,12-dimethyl-6-methylene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione [ACD/IUPAC Name]
(1S,2S,5S,8R,11R,12R)-5-Méthoxy-2,12-diméthyl-6-méthylène-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadécane-7,17-dione [French] [ACD/IUPAC Name]
(4R,4aR,6aR,9S,11aS,11bS)-9-methoxy-4,11a-dimethyl-8-methylidenedecahydro-1H-11b,4-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalene-7,13(8H)-dione
13-methoxy-15-oxozoapatlin
173962-79-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 221.6±30.2 °C
Index of Refraction: 1.565
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.53
ACD/KOC (pH 5.5): 353.83
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.53
ACD/KOC (pH 7.4): 353.83
Polar Surface Area: 53 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 283.6±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  6.289
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -7.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4864  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7806  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6723
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6188
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.688 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4605 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1075
      Log Koc:  3.031 

 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 = 2.029 (BCF = 107)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+006  hours   (5.989E+004 days)
    Half-Life from Model Lake : 1.568E+007  hours   (6.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00249         3.42         1000       
   Water     4.9             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.596           3.89e+004    0          
     Persistence Time: 7.24e+003 hr




                    

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