ChemSpider 2D Image | cycloartane | C30H52

cycloartane

  • Molecular FormulaC30H52
  • Average mass412.734 Da
  • Monoisotopic mass412.406891 Da
  • ChemSpider ID141036
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(9β)-9,19-Cyclolanostan [German] [ACD/IUPAC Name]
(9β)-9,19-Cyclolanostane [ACD/IUPAC Name]
(9β)-9,19-Cyclolanostane [French] [ACD/IUPAC Name]
9,19-Cyclolanostane, (9β)- [ACD/Index Name]
cycloartane
3207210; 3207211
4,4,14-trimethyl-9,19-cyclo-5α,9β-cholestane
511-64-8 [RN]
More...
  • Miscellaneous
    • Chemical Class:

      A triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. ChEBI CHEBI:37778

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

Density: 1.0±0.1 g/cm3
Boiling Point: 473.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.9±0.8 kJ/mol
Flash Point: 228.4±13.1 °C
Index of Refraction: 1.519
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 13.08
ACD/LogD (pH 5.5): 11.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.45
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 430.6±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) =  11.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-005 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):  1.026e-007
       log Kow used: 11.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1376e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E+001  atm-m3/mole
   Group Method:   8.48E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.54  (KowWin est)
  Log Kaw used:  2.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3691
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2242  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4836  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1037
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7276
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.5259
     BioHC Half-Life (days)     : 33568.4063

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 8.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.000183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9902 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.204E+008
      Log Koc:  8.081 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.54 (estimated)

 Volatilization from Water:
    Henry LC:  11.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.076  hours
    Half-Life from Model Lake :      193.2  hours   (8.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0315          8.03         1000       
   Water     0.746           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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