ChemSpider 2D Image | 1-[(3beta,9xi,14xi,22alpha,25R)-3-Hydroxyspirosol-5-en-28-yl]ethanone | C29H45NO3

1-[(3β,9ξ,14ξ,22α,25R)-3-Hydroxyspirosol-5-en-28-yl]ethanone

  • Molecular FormulaC29H45NO3
  • Average mass455.672 Da
  • Monoisotopic mass455.339935 Da
  • ChemSpider ID17466676
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

1-[(3β,9ξ,14ξ,22α,25R)-3-Hydroxyspirosol-5-en-28-yl]ethanon [German] [ACD/IUPAC Name]
1-[(3β,9ξ,14ξ,22α,25R)-3-Hydroxyspirosol-5-en-28-yl]ethanone [ACD/IUPAC Name]
1-[(3β,9ξ,14ξ,22α,25R)-3-Hydroxyspirosol-5-én-28-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3β,9ξ,14ξ,22α,25R)-3-hydroxyspirosol-5-en-28-yl]- [ACD/Index Name]
C29H45NO3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.6±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7704.75
ACD/KOC (pH 5.5): 21073.25
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7704.78
ACD/KOC (pH 7.4): 21073.36
Polar Surface Area: 50 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 396.2±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.0002525
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -10.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0003
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6529  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2149
 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):  2.49E-009 Pa (1.87E-011 mm Hg)
  Log Koa (Koawin est  ): 18.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  1.17E+006 
   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 = 158.7047 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 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    :  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 = 3.595 (BCF = 3940)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+009  hours   (1.312E+008 days)
    Half-Life from Model Lake : 3.434E+010  hours   (1.431E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.004           1.13         1000       
   Water     0.729           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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