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Search term: 2418-45-3 (Found by approved synonym)

ChemSpider 2D Image | ERGOSTEROL ACETATE | C30H46O2

ERGOSTEROL ACETATE

  • Molecular FormulaC30H46O2
  • Average mass438.685 Da
  • Monoisotopic mass438.349792 Da
  • ChemSpider ID4941509
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,22E)-Ergosta-5,7,22-trien-3-yl acetate [ACD/IUPAC Name]
(3β,22E)-Ergosta-5,7,22-trien-3-yl-acetat [German] [ACD/IUPAC Name]
219-335-0 [EINECS]
2418-45-3 [RN]
Acétate de (3β,22E)-ergosta-5,7,22-trién-3-yle [French] [ACD/IUPAC Name]
Ergosta-5,7,22-trien-3-ol, acetate, (3β,22E)-
Ergosta-5,7,22-trien-3-ol, acetate, (3β,22E)- [ACD/Index Name]
ERGOSTEROL ACETATE
(3S,9S,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 513.0±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 261.1±17.4 °C
Index of Refraction: 1.532
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.15
ACD/LogD (pH 5.5): 9.08
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2071557.75
ACD/LogD (pH 7.4): 9.08
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2071557.75
Polar Surface Area: 26 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 431.9±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) =  9.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 3.8E-007 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):  6.651e-006
       log Kow used: 9.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.200E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.86  (KowWin est)
  Log Kaw used:  -0.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3450
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9457  (months      )
   Biowin4 (Primary Survey Model) :   3.1369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0505
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6915
 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):  5.07E-005 Pa (3.8E-007 mm Hg)
  Log Koa (Koawin est  ): 10.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.00406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.0341 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 352.6341 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.320 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.839 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   235.446243 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   242.446243 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.009 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.807 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.095E+007
      Log Koc:  7.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.890 (BCF = 7.763)
       log Kow used: 9.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.252  hours
    Half-Life from Model Lake :      200.2  hours   (8.341 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       0.00103         0.101        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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