ChemSpider 2D Image | (3beta,28R)-23,28-Cyclostigmasta-5,23-dien-3-ol | C29H46O

(3β,28R)-23,28-Cyclostigmasta-5,23-dien-3-ol

  • Molecular FormulaC29H46O
  • Average mass410.675 Da
  • Monoisotopic mass410.354858 Da
  • ChemSpider ID7826154

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,28R)-23,28-Cyclostigmasta-5,23-dien-3-ol [ACD/IUPAC Name]
(3β,28R)-23,28-Cyclostigmasta-5,23-dien-3-ol [German] [ACD/IUPAC Name]
(3β,28R)-23,28-Cyclostigmasta-5,23-dién-3-ol [French] [ACD/IUPAC Name]
23,28-Cyclostigmasta-5,23-dien-3-ol, (3β,28R)- [ACD/Index Name]
23,28-cyclostigmasta-5,23(24)-dien-3β-ol
23,28-cyclostigmasta-5,24(25)-dien-3β-ol
calysterol

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

LMST01110001 [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: 505.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 218.7±13.7 °C
Index of Refraction: 1.548
Molar Refractivity: 126.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.84
ACD/LogD (pH 5.5): 8.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1646151.38
ACD/LogD (pH 7.4): 8.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1646151.38
Polar Surface Area: 20 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 398.6±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) =  9.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  7.49e-005
       log Kow used: 9.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3429
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0273  (months      )
   Biowin4 (Primary Survey Model) :   3.0778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0241
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2797
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9785 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   584.106201 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.825 Min
   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    :  2.873E+006
      Log Koc:  6.458 

 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 = 1.478 (BCF = 30.04)
       log Kow used: 9.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9.53  hours
    Half-Life from Model Lake :      273.9  hours   (11.41 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.000463        0.0451       1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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