ChemSpider 2D Image | asbestinin epoxide | C26H40O7

asbestinin epoxide

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID10266404

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2S,3R,4R,5R,7S,8R,11S,12R,14S,16R,18S)-12-Acetoxy-5,8,11,16-tetramethyl-10,15,19-trioxapentacyclo[9.8.0.02,7.03,18.014,16]nonadec-4-yl butyrate [ACD/IUPAC Name]
(1S,2S,3R,4R,5R,7S,8R,11S,12R,14S,16R,18S)-12-Acetoxy-5,8,11,16-tetramethyl-10,15,19-trioxapentacyclo[9.8.0.02,7.03,18.014,16]nonadec-4-ylbutyrat [German] [ACD/IUPAC Name]
asbestinin epoxide
Butanoic acid, (1aS,3R,4S,5S,5aS,6S,8R,9R,9aR,10S,11aR,13R)-3-(acetyloxy)tetradecahydro-4,8,11a,13-tetramethyl-5,10-epoxy-4,6-(epoxyethano)benzo[5,6]cyclodec[1,2-b]oxiren-9-yl ester [ACD/Index Name]
Butyrate de (1S,2S,3R,4R,5R,7S,8R,11S,12R,14S,16R,18S)-12-acétoxy-5,8,11,16-tétraméthyl-10,15,19-trioxapentacyclo[9.8.0.02,7.03,18.014,16]nonadéc-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 222.8±30.2 °C
Index of Refraction: 1.530
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 785.52
ACD/KOC (pH 5.5): 4111.06
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 785.52
ACD/KOC (pH 7.4): 4111.06
Polar Surface Area: 84 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 391.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-007 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):  1.078
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-014  atm-m3/mole
   Group Method:   5.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.709E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5352
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0026  (months      )
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4617
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7714
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 15.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5145 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.8
      Log Koc:  2.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.843E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.191  years  
  Kb Half-Life at pH 7:      11.915  years  

  Total Ka (acid-catalyzed) at 25 deg C :  4.163E-001  L/mol-sec
  Ka Half-Life at pH 7:     192.700  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.048 (BCF = 111.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+010  hours   (7.223E+008 days)
    Half-Life from Model Lake : 1.891E+011  hours   (7.88E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.87e-006       2.58         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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