ChemSpider 2D Image | cycloartenol | C30H50O

cycloartenol

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID83157
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,3aS,3bS,5aR,7S,9aR,10aS,12aR)-3a,6,6,12a-Tetramethyl-1-[(2R)-6-methyl-5-hepten-2-yl]tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol
(3β,9β)-9,19-Cyclolanost-24-en-3-ol [ACD/IUPAC Name]
(3β,9β)-9,19-Cyclolanost-24-en-3-ol [German] [ACD/IUPAC Name]
(3β,9β)-9,19-Cyclolanost-24-én-3-ol [French] [ACD/IUPAC Name]
469-38-5 [RN]
9,19-Cyclolanost-24-en-3-ol, (3β,9β)- [ACD/Index Name]
cycloartenol [Wiki]
YU32VE82N3
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
(3&β;,9&β;)-9,19-cyclolanost-24-en-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01902 [DBID]
NSC 670193 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 505.5±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±6.0 kJ/mol
    Flash Point: 221.9±13.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 131.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 10.72
    ACD/LogD (pH 5.5): 9.64
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4183314.50
    ACD/LogD (pH 7.4): 9.64
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4183314.50
    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) =  10.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  452.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.4E-011  (Modified Grain method)
        Subcooled liquid VP: 5.1E-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):  6.017e-006
           log Kow used: 10.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.3481e-006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.72E-004  atm-m3/mole
       Group Method:   3.08E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.772E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.60  (KowWin est)
      Log Kaw used:  -2.153  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.753
          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)    :   0.2264
       Biowin6 (MITI Non-Linear Model):   0.0139
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3690
     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):  6.8E-007 Pa (5.1E-009 mm Hg)
      Log Koa (Koawin est  ): 12.753
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.41 
           Octanol/air (Koa) model:  1.39 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 116.5304 E-12 cm3/molecule-sec
          Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.101 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
          Half-Life =     0.027 Days (at 7E11 mol/cm3)
          Half-Life =     38.378 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.995 (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: 10.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      394.8  hours   (16.45 days)
        Half-Life from Model Lake :       4480  hours   (186.7 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       0.00217         0.496        1000       
       Water     0.747           4.32e+003    1000       
       Soil      39.5            8.64e+003    1000       
       Sediment  59.7            3.89e+004    0          
         Persistence Time: 1.07e+004 hr
    
    
    
    
                        

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