ChemSpider 2D Image | cyclolaudenol | C31H52O

cyclolaudenol

  • Molecular FormulaC31H52O
  • Average mass440.744 Da
  • Monoisotopic mass440.401825 Da
  • ChemSpider ID91915

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,9β,24S)-24-Methyl-9,19-cyclolanost-25-en-3-ol [ACD/IUPAC Name]
(3β,9β,24S)-24-Methyl-9,19-cyclolanost-25-en-3-ol [German] [ACD/IUPAC Name]
(3β,9β,24S)-24-Méthyl-9,19-cyclolanost-25-én-3-ol [French] [ACD/IUPAC Name]
511-61-5 [RN]
9,19-Cyclolanost-25-en-3-ol, 24-methyl-, (3β,9β,24S)- [ACD/Index Name]
cyclolaudenol
(3β,24S)-24-Methyl-9,19-cyclolanost-25-en-3-ol
24-Methylcycloartenol
cyclolaudenol (24S)

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

37A519WW2T [DBID]
UNII:37A519WW2T [DBID]
UNII-37A519WW2T [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: 512.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 226.4±13.7 °C
Index of Refraction: 1.532
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.08
ACD/LogD (pH 5.5): 9.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4833723.50
ACD/LogD (pH 7.4): 9.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4833723.50
Polar Surface Area: 20 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 439.7±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) =  11.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  1.852e-006
       log Kow used: 11.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9626e-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 :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.906E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.09  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2232
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5741  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6084
 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):  6.72E-007 Pa (5.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  3.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7122 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+007
      Log Koc:  7.003 

 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: 11.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.478  hours
    Half-Life from Model Lake :      268.5  hours   (11.19 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       0.0102          2.71         1000       
   Water     0.729           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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