ChemSpider 2D Image | (3beta,22E)-3-Methoxyergosta-4,6,8(14),22-tetraene | C29H44O

(3β,22E)-3-Methoxyergosta-4,6,8(14),22-tetraene

  • Molecular FormulaC29H44O
  • Average mass408.659 Da
  • Monoisotopic mass408.339203 Da
  • ChemSpider ID8106935

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,22E)-3-Methoxyergosta-4,6,8(14),22-tetraen [German] [ACD/IUPAC Name]
(3β,22E)-3-Methoxyergosta-4,6,8(14),22-tetraene [ACD/IUPAC Name]
(3β,22E)-3-Méthoxyergosta-4,6,8(14),22-tétraène [French] [ACD/IUPAC Name]
Ergosta-4,6,8(14),22-tetraene, 3-methoxy-, (3β,22E)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 511.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 265.1±22.8 °C
Index of Refraction: 1.538
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.46
ACD/LogD (pH 5.5): 8.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1195888.25
ACD/LogD (pH 7.4): 8.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1195888.25
Polar Surface Area: 9 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 411.5±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) =  9.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-006 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):  2.213e-005
       log Kow used: 9.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016814 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.47  (KowWin est)
  Log Kaw used:  0.262  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1622
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8631  (months      )
   Biowin4 (Primary Survey Model) :   2.9415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3295
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1135
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 9.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.000396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.0307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.3500 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 394.9500 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.882 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.499 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.360001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    55.360001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    34.124 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    29.809 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.142E+006
      Log Koc:  6.911 

 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 = 1.426 (BCF = 26.68)
       log Kow used: 9.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0447 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.089  hours
    Half-Life from Model Lake :      192.3  hours   (8.013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00312         0.306        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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