ChemSpider 2D Image | (9beta)-9,19-Cyclolanost-1-en-1-ol | C30H50O

(9β)-9,19-Cyclolanost-1-en-1-ol

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID16788581
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3aS,3bS,5aS,9aS,10aS,12aR)-3a,6,6,12a-Tetramethyl-1-[(2R)-6-methyl-2-heptanyl]-2,3,3a,3b,4,5,5a,6,7,11,12,12a-dodecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-9-ol
(1R,3aS,3bS,5aS,9aS,10aS,12aR)-3a,6,6,12a-Tétraméthyl-1-[(2R)-6-méthyl-2-heptanyl]-2,3,3a,3b,4,5,5a,6,7,11,12,12a-dodécahydro-1H-cyclopenta[a]cyclopropa[e]phénanthrén-9-ol
(9β)-9,19-Cyclolanost-1-en-1-ol [ACD/IUPAC Name]
(9β)-9,19-Cyclolanost-1-en-1-ol [German] [ACD/IUPAC Name]
(9β)-9,19-Cyclolanost-1-én-1-ol
(9β)-9,19-Cyclolanost-1-én-1-ol [French] [ACD/IUPAC Name]
9,19-Cyclolanost-1-en-1-ol, (9β)- [ACD/Index Name]
469-38-5 [RN]
9,19-Cyclo-9β-lanost-24-en-3β-ol
cycloartenol [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 507.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 207.8±15.6 °C
Index of Refraction: 1.539
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.61
ACD/LogD (pH 5.5): 10.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6878011.50
ACD/LogD (pH 7.4): 10.04
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6877573.50
Polar Surface Area: 20 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 421.0±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) =  10.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-009 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):  2.552e-006
       log Kow used: 10.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7997e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.44  (KowWin est)
  Log Kaw used:  -1.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2165
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5943  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1930
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4283
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 11.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9399 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.096E+006
      Log Koc:  6.785 

 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: 10.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.151  hours
    Half-Life from Model Lake :      207.6  hours   (8.649 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00798         2.03         1000       
   Water     0.734           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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