ChemSpider 2D Image | (3beta,22alpha)-Spirosol-5-en-3-ol | C27H43NO2

(3β,22α)-Spirosol-5-en-3-ol

  • Molecular FormulaC27H43NO2
  • Average mass413.636 Da
  • Monoisotopic mass413.329376 Da
  • ChemSpider ID17221016

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3β,22α)-Spirosol-5-en-3-ol [ACD/IUPAC Name]
(3β,22α)-Spirosol-5-en-3-ol [German] [ACD/IUPAC Name]
(3β,22α)-Spirosol-5-én-3-ol [French] [ACD/IUPAC Name]
Spirosol-5-en-3-ol, (3β,22α)- [ACD/Index Name]
(1S,2S,4S,7S,9S,12S,16S,8R,13R,26R)-7,9,13,23-tetramethyl-5-oxaspiro[pentacycl o[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosane-6,6'-piperidine]-18-en-16-ol
(1S,2S,4S,7S,9S,12S,16S,8R,13R,26R)-7,9,13,23-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosane-6,6'-piperidine]-18-en-16-ol
(22R,25R)-spirosol-5-en-3β-ol
126-17-0 [RN]
4a,5',6a,7-tetramethyl-(2S,4aR,4bS,6aS,6bR,7S,8'R,9aS,10aS,10bR)-spiro[2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,10b,11-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-(4'H,5'H,6'H-pyridine)]-2-ol
CHEMBL372484

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 14.71
ACD/KOC (pH 5.5): 36.69
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 482.88
ACD/KOC (pH 7.4): 1204.46
Polar Surface Area: 41 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 368.4±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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-012  (Modified Grain method)
    MP  (exp database):  202 deg C
    Subcooled liquid VP: 5.34E-010 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):  0.002555
       log Kow used: 8.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0360
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8244  (months      )
   Biowin4 (Primary Survey Model) :   2.9536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1849
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3901
 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):  7.12E-008 Pa (5.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  7.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5766 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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    :  1.505E+005
      Log Koc:  5.178 

 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 = 3.168 (BCF = 1471)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.76E+006  hours   (4.067E+005 days)
    Half-Life from Model Lake : 1.065E+008  hours   (4.437E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00868         0.912        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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