ChemSpider 2D Image | 1-[(3beta,5alpha,22alpha,25R)-3-Hydroxyspirosolan-28-yl]ethanone | C29H47NO3

1-[(3β,5α,22α,25R)-3-Hydroxyspirosolan-28-yl]ethanone

  • Molecular FormulaC29H47NO3
  • Average mass457.688 Da
  • Monoisotopic mass457.355591 Da
  • ChemSpider ID17467210

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

1-[(3β,5α,22α,25R)-3-Hydroxyspirosolan-28-yl]ethanon [German] [ACD/IUPAC Name]
1-[(3β,5α,22α,25R)-3-Hydroxyspirosolan-28-yl]ethanone [ACD/IUPAC Name]
1-[(3β,5α,22α,25R)-3-Hydroxyspirosolan-28-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3β,5α,22α,25R)-3-hydroxyspirosolan-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: 588.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±6.0 kJ/mol
    Flash Point: 310.0±23.2 °C
    Index of Refraction: 1.563
    Molar Refractivity: 131.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12712.04
    ACD/KOC (pH 5.5): 30156.78
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12712.11
    ACD/KOC (pH 7.4): 30156.94
    Polar Surface Area: 50 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 46.5±5.0 dyne/cm
    Molar Volume: 403.6±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  0.003056
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -10.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0006
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2219
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 17.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  6.25E+004 
   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 =  77.3563 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.186E+005
      Log Koc:  5.074 

 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 = 4.385 (BCF = 2.424e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+009  hours   (1.366E+008 days)
    Half-Life from Model Lake : 3.577E+010  hours   (1.49E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0077          3.32         1000       
   Water     0.88            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  51              3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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