ChemSpider 2D Image | aurovertin B | C25H32O8

aurovertin B

  • Molecular FormulaC25H32O8
  • Average mass460.517 Da
  • Monoisotopic mass460.209717 Da
  • ChemSpider ID392661

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,6S)-3-O-Acetyl-1,4:2,6-dianhydro-1-ethyl-6-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-2,4-dimethyl-L-altritol [ACD/IUPAC Name]
(1R,6S)-3-O-Acetyl-1,4:2,6-dianhydro-1-ethyl-6-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-2,4-dimethyl-L-altritol [German] [ACD/IUPAC Name]
(1R,6S)-3-O-Acétyl-1,4:2,6-dianhydro-1-éthyl-6-[(1E,3E,5E)-6-(4-méthoxy-5-méthyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrién-1-yl]-2,4-diméthyl-L-altritol [French] [ACD/IUPAC Name]
aurovertin B
D-glycero-L-talo-Octitol, 1,5:3,6-dianhydro-7,8-dideoxy-1-C-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-3,5-di-C-methyl-, 4-acetate, (1S)- [ACD/Index Name]
(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate
AUR

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 201.2±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.47
ACD/KOC (pH 5.5): 956.72
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.47
ACD/KOC (pH 7.4): 956.72
Polar Surface Area: 101 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 372.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  55.6
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1286.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.528E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3745
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1716  (months      )
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9360
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 16.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  3.1E+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 = 446.3016 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.255 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.860001 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.734 Hrs
   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 = 0.987 (BCF = 9.715)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.188E+012  hours   (1.745E+011 days)
    Half-Life from Model Lake : 4.569E+013  hours   (1.904E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00178         0.432        1000       
   Water     20              1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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