ChemSpider 2D Image | (3beta,4alpha,5alpha,9xi,10xi,14xi)-4,14-Dimethyl-9,19-cyclostigmast-25-en-3-ol | C31H52O

(3β,4α,5α,9ξ,10ξ,14ξ)-4,14-Dimethyl-9,19-cyclostigmast-25-en-3-ol

  • Molecular FormulaC31H52O
  • Average mass440.744 Da
  • Monoisotopic mass440.401825 Da
  • ChemSpider ID165925
  • defined stereocentres - 8 of 11 defined stereocentres


More details:






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

(3β,4α,5α,9ξ,10ξ,14ξ)-4,14-Dimethyl-9,19-cyclostigmast-25-en-3-ol [ACD/IUPAC Name]
(3β,4α,5α,9ξ,10ξ,14ξ)-4,14-Dimethyl-9,19-cyclostigmast-25-en-3-ol [German] [ACD/IUPAC Name]
(3β,4α,5α,9ξ,10ξ,14ξ)-4,14-Diméthyl-9,19-cyclostigmast-25-én-3-ol [French] [ACD/IUPAC Name]
9,19-Cyclostigmast-25-en-3-ol, 4,14-dimethyl-, (3β,4α,5α,9ξ,10ξ,14ξ)- [ACD/Index Name]
41507-26-0 [RN]
4α,14α-Dimethyl-24-ethyl-9,19-cyclocholest-25-ene-3β-ol
Cyclotrichosantol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 228.5±13.7 °C
Index of Refraction: 1.532
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 11.07
ACD/LogD (pH 5.5): 9.68
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4382358.50
ACD/LogD (pH 7.4): 9.68
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4382358.50
Polar Surface Area: 20 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 439.9±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) =  11.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  1.72e-006
       log Kow used: 11.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3363e-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]:  2.013E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.13  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0393
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5366  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7275  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1340
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1292
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  4.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1776 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.295E+007
      Log Koc:  7.112 

 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: 11.13 (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       0.0098          2.58         1000       
   Water     0.73            4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.4            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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