ChemSpider 2D Image | (2S,3R,4R,4aS,7S,8S,8aS)-8-Acetoxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-decenoate | C24H38O8

(2S,3R,4R,4aS,7S,8S,8aS)-8-Acetoxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-decenoate

  • Molecular FormulaC24H38O8
  • Average mass454.554 Da
  • Monoisotopic mass454.256653 Da
  • ChemSpider ID9879873

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2E,4S)-4-Hydroxy-2-décénoate de (2S,3R,4R,4aS,7S,8S,8aS)-8-acétoxy-2,4,7,8a-tétraméthyl-6-oxooctahydropyrano[3,2-b]pyran-3-yle [French] [ACD/IUPAC Name]
(2S,3R,4R,4aS,7S,8S,8aS)-8-Acetoxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-decenoate [ACD/IUPAC Name]
(2S,3R,4R,4aS,7S,8S,8aS)-8-Acetoxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate (non-preferred name)
(2S,3R,4R,4aS,7S,8S,8aS)-8-Acetoxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl-(2E,4S)-4-hydroxy-2-decenoat [German] [ACD/IUPAC Name]
Botcinin C
Botcinins C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457829/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 185.7±23.6 °C
Index of Refraction: 1.508
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1093.98
ACD/KOC (pH 5.5): 5211.03
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1093.98
ACD/KOC (pH 7.4): 5211.03
Polar Surface Area: 108 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 394.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.07E-011 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):  26.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -13.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8528  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9072
   Biowin6 (MITI Non-Linear Model):   0.3733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1515
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.43E-009 Pa (4.07E-011 mm Hg)
  Log Koa (Koawin est  ): 16.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  553 
       Octanol/air (Koa) model:  5.51E+003 
   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 =  85.8720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.5320 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.495 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.450 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1588
      Log Koc:  3.201 

 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 = 1.315 (BCF = 20.64)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+012  hours   (1.146E+011 days)
    Half-Life from Model Lake : 2.999E+013  hours   (1.25E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000223        2.82         1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 759 hr

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