ChemSpider 2D Image | Vulgaroside 25-acetate | C27H42O7

Vulgaroside 25-acetate

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID8680247

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

172616-88-5 [RN]
2(5H)-Furanone, 5-(acetyloxy)-4-[1-hydroxy-2-[(1R,2S,4aR,4bS,8aS,10aR)-tetradecahydro-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-phenanthrenyl]ethyl]- [ACD/Index Name]
2(5H)-Furanone, 5-(acetyloxy)-4-[1-hydroxy-2-[tetradecahydro-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-phenanthrenyl]ethyl]- [ACD/Index Name]
3-{1-Hydroxy-2-[(13α,14α)-13-hydroxy-13-(hydroxymethyl)-8-methylpodocarpan-14-yl]ethyl}-5-oxo-2,5-dihydro-2-furanyl acetate [ACD/IUPAC Name]
3-{1-Hydroxy-2-[(13α,14α)-13-hydroxy-13-(hydroxymethyl)-8-methylpodocarpan-14-yl]ethyl}-5-oxo-2,5-dihydro-2-furanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-{1-hydroxy-2-[(13α,14α)-13-hydroxy-13-(hydroxyméthyl)-8-méthylpodocarpan-14-yl]éthyl}-5-oxo-2,5-dihydro-2-furanyle [French] [ACD/IUPAC Name]
Vulgaroside 25-acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456743/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.7±6.0 kJ/mol
Flash Point: 203.8±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 636.41
ACD/KOC (pH 5.5): 3536.03
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.41
ACD/KOC (pH 7.4): 3536.03
Polar Surface Area: 113 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 391.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-017  (Modified Grain method)
    Subcooled liquid VP: 9.33E-015 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):  0.3193
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.106 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 :   2.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4498
   Biowin2 (Non-Linear Model)     :   0.4290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8933  (months      )
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8127
   Biowin6 (MITI Non-Linear Model):   0.3159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1592
 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):  1.24E-012 Pa (9.33E-015 mm Hg)
  Log Koa (Koawin est  ): 15.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+006 
       Octanol/air (Koa) model:  333 
   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 =  88.1288 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2237
      Log Koc:  3.350 

 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 = 2.444 (BCF = 278.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.903E+009  hours   (2.459E+008 days)
    Half-Life from Model Lake : 6.439E+010  hours   (2.683E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0408          1.63         1000       
   Water     12.8            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  4.65            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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