ChemSpider 2D Image | (2S,3R,4R,4aS,7S,8S,8aR)-8-Hydroxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-octenoate | C20H32O7

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

  • Molecular FormulaC20H32O7
  • Average mass384.464 Da
  • Monoisotopic mass384.214813 Da
  • ChemSpider ID9871402
  • 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-octénoate de (2S,3R,4R,4aS,7S,8S,8aR)-8-hydroxy-2,4,7,8a-tétraméthyl-6-oxooctahydropyrano[3,2-b]pyran-3-yle [French] [ACD/IUPAC Name]
(2S,3R,4R,4aS,7S,8S,8aR)-8-Hydroxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxy-2-octenoate [ACD/IUPAC Name]
(2S,3R,4R,4aS,7S,8S,8aR)-8-Hydroxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxyoct-2-enoate (non-preferred name)
(2S,3R,4R,4aS,7S,8S,8aR)-8-Hydroxy-2,4,7,8a-tetramethyl-6-oxooctahydropyrano[3,2-b]pyran-3-yl-(2E,4S)-4-hydroxy-2-octenoat [German] [ACD/IUPAC Name]
3-O-deacetyl-2-epi-botcinin A
Botcinin F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.4±6.0 kJ/mol
Flash Point: 187.6±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.50
ACD/KOC (pH 5.5): 429.78
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.50
ACD/KOC (pH 7.4): 429.77
Polar Surface Area: 102 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 324.8±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-013  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  93.74
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1734 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 :   3.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -12.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8338
   Biowin6 (MITI Non-Linear Model):   0.3068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1400
 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):  5.36E-009 Pa (4.02E-011 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  560 
       Octanol/air (Koa) model:  118 
   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 =  99.0120 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.6720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.296 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.262 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    :  10
      Log Koc:  1.000 

 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 = 0.752 (BCF = 5.644)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+011  hours   (1.208E+010 days)
    Half-Life from Model Lake : 3.163E+012  hours   (1.318E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00226         2.46         1000       
   Water     24.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 693 hr




                    

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