ChemSpider 2D Image | aspinolide B | C14H20O6

aspinolide B

  • Molecular FormulaC14H20O6
  • Average mass284.305 Da
  • Monoisotopic mass284.125977 Da
  • ChemSpider ID4948239
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(2E)-2-Buténoate de (2R,3S,4E,6R,7S)-6,7-dihydroxy-2-méthyl-10-oxo-3,6,7,8,9,10-hexahydro-2H-oxécin-3-yle [French] [ACD/IUPAC Name]
(2R,3S,4E,6R,7S)-6,7-Dihydroxy-2-methyl-10-oxo-3,6,7,8,9,10-hexahydro-2H-oxecin-3-yl (2E)-2-butenoate [ACD/IUPAC Name]
(2R,3S,4E,6R,7S)-6,7-Dihydroxy-2-methyl-10-oxo-3,6,7,8,9,10-hexahydro-2H-oxecin-3-yl (2E)-but-2-enoate
(2R,3S,4E,6R,7S)-6,7-Dihydroxy-2-methyl-10-oxo-3,6,7,8,9,10-hexahydro-2H-oxecin-3-yl-(2E)-2-butenoat [German] [ACD/IUPAC Name]
188605-15-4 [RN]
2-Butenoic acid, (2R,3S,4E,6R,7S)-3,6,7,8,9,10-hexahydro-6,7-dihydroxy-2-methyl-10-oxo-2H-oxecin-3-yl ester, (2E)- [ACD/Index Name]
aspinolide B
()-aspinolide B
[(2R,3S,4E,6R,7S)-6,7-Dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 169.9±22.2 °C
Index of Refraction: 1.529
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.46
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 43.46
Polar Surface Area: 93 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 231.4±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  1.784e+004
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5146e+005 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 :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2780
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1712  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9909
   Biowin6 (MITI Non-Linear Model):   0.7903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9099
 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):  4.69E-007 Pa (3.52E-009 mm Hg)
  Log Koa (Koawin est  ): 10.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39 
       Octanol/air (Koa) model:  0.00385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7526 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.4126 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.594E+008  hours   (3.164E+007 days)
    Half-Life from Model Lake : 8.284E+009  hours   (3.452E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00797         0.865        1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 557 hr




                    

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