ChemSpider 2D Image | 5-Dehydroepisterol | C28H44O

5-Dehydroepisterol

  • Molecular FormulaC28H44O
  • Average mass396.648 Da
  • Monoisotopic mass396.339203 Da
  • ChemSpider ID9069833

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-Ergosta-5,7,24(28)-trien-3-ol [ACD/IUPAC Name]
(3β)-Ergosta-5,7,24(28)-trien-3-ol [German] [ACD/IUPAC Name]
(3β)-Ergosta-5,7,24(28)-trién-3-ol [French] [ACD/IUPAC Name]
23582-83-4 [RN]
5-Dehydroepisterol [Wiki]
Ergosta-5,7,24(28)-trien-3-ol, (3β)- [ACD/Index Name]
ergosta-5,7,24(28)-trien-3β-ol
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol
(3s,10r,13r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5128637 [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: 503.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 216.8±19.3 °C
Index of Refraction: 1.539
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.51
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 927974.38
ACD/KOC (pH 5.5): 650325.63
ACD/LogD (pH 7.4): 8.15
ACD/BCF (pH 7.4): 927974.38
ACD/KOC (pH 7.4): 650325.63
Polar Surface Area: 20 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 395.3±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) =  9.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-010  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  0.0001888
       log Kow used: 9.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.962E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.06  (KowWin est)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3496
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0406
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3536
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 11.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  0.0418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.8195 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.269 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.646240 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.379 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.342E+006
      Log Koc:  6.370 

 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 = 1.982 (BCF = 95.95)
       log Kow used: 9.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.099  hours
    Half-Life from Model Lake :      266.3  hours   (11.09 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00108         0.105        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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