ChemSpider 2D Image | LSM-6471 | C27H45NO2

LSM-6471

  • Molecular FormulaC27H45NO2
  • Average mass415.652 Da
  • Monoisotopic mass415.345032 Da
  • ChemSpider ID5145939

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(3β,5α)-Spirosolan-3-ol [ACD/IUPAC Name]
(3β,5α)-Spirosolan-3-ol [German] [ACD/IUPAC Name]
(3β,5α)-Spirosolan-3-ol [French] [ACD/IUPAC Name]
LSM-6471
Spirosolan-3-ol, (3β,5α)- [ACD/Index Name]
(22S,25S)-spirosolan-3β-ol
4a,5',6a,7-tetramethyl-(2S,4aS,4bS,6aS,6bR,7S,8'S,9aS,10aS,10bR,12aS)-spiro[perhydronaphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-(4'H,5'H,6'H-pyridine)]-2-ol
CHEMBL365417
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL365417/
Tomatidine

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

Prestwick0_000573 [DBID]
Prestwick1_000573 [DBID]
SPBio_002605 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 272.7±23.2 °C
Index of Refraction: 1.560
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 17.09
ACD/KOC (pH 5.5): 40.73
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 553.27
ACD/KOC (pH 7.4): 1318.07
Polar Surface Area: 41 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 375.8±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-012  (Modified Grain method)
    MP  (exp database):  210.5 deg C
    Subcooled liquid VP: 7E-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):  0.03095
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0369
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8200  (months      )
   Biowin4 (Primary Survey Model) :   2.9507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2049
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3972
 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):  9.33E-008 Pa (7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  424 
   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 = 131.2282 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 4.625 (BCF = 4.219e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+007  hours   (4.215E+005 days)
    Half-Life from Model Lake : 1.104E+008  hours   (4.598E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0176          1.96         1000       
   Water     1.58            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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