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Search term: MF = 'C_{31}H_{47}NO_{4}'
ChemSpider 2D Image | (3beta,9xi,22alpha,25R)-28-Acetylspirosol-5-en-3-yl acetate | C31H47NO4

(3β,9ξ,22α,25R)-28-Acetylspirosol-5-en-3-yl acetate

  • Molecular FormulaC31H47NO4
  • Average mass497.709 Da
  • Monoisotopic mass497.350494 Da
  • ChemSpider ID17463307

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3β,9ξ,22α,25R)-28-Acetylspirosol-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,9ξ,22α,25R)-28-Acetylspirosol-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,9ξ,22α,25R)-28-acétylspirosol-5-én-3-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[(3β,9ξ,22α,25R)-3-(acetyloxy)spirosol-5-en-28-yl]- [ACD/Index Name]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.561
    Molar Refractivity: 140.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 6.24
    ACD/BCF (pH 5.5): 32552.45
    ACD/KOC (pH 5.5): 59114.07
    ACD/LogD (pH 7.4): 6.24
    ACD/BCF (pH 7.4): 32552.63
    ACD/KOC (pH 7.4): 59114.39
    Polar Surface Area: 56 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 45.8±5.0 dyne/cm
    Molar Volume: 433.9±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) =  8.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  1.887e-005
       log Kow used: 8.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013139 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.685E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.89  (KowWin est)
  Log Kaw used:  -8.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0042
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2116
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2554
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  1.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.0303 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+006
      Log Koc:  6.026 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.218 (BCF = 165.2)
       log Kow used: 8.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+007  hours   (2.109E+006 days)
    Half-Life from Model Lake : 5.523E+008  hours   (2.301E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00358         1.16         1000       
   Water     0.702           4.32e+003    1000       
   Soil      43.2            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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