ChemSpider 2D Image | 3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol | C30H50O

3β,4α,5α-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID19975291

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,4α,5α)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-ol [ACD/IUPAC Name]
(3β,4α,5α)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-ol [German] [ACD/IUPAC Name]
(3β,4α,5α)-4,14-Diméthyl-9,19-cycloergost-24(28)-én-3-ol [French] [ACD/IUPAC Name]
3β,4α,5α-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol
9,19-Cyclo-5α,9β-ergost-24(28)-en-3β-ol, 4α,14-dimethyl-
9,19-Cycloergost-24(28)-en-3-ol, 4,14-dimethyl-, (3β,4α,5α)- [ACD/Index Name]
9,19-Cycloergost-24(28)-en-3-ol, 4,14-dimethyl-, (3β,4α,5α)-
469-39-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.6±6.0 kJ/mol
Flash Point: 222.7±13.7 °C
Index of Refraction: 1.534
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.54
ACD/LogD (pH 5.5): 9.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1913529.13
ACD/LogD (pH 7.4): 9.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1913529.13
Polar Surface Area: 20 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 423.8±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) =  10.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  5.532e-006
       log Kow used: 10.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4554e-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 :   1.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.64  (KowWin est)
  Log Kaw used:  -2.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0326
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7478  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1263
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1551
 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):  9.81E-007 Pa (7.36E-009 mm Hg)
  Log Koa (Koawin est  ): 12.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8008 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.496 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.701E+006
      Log Koc:  6.826 

 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: 10.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.39  hours
    Half-Life from Model Lake :      286.6  hours   (11.94 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       0.01            2.65         1000       
   Water     0.729           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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