ChemSpider 2D Image | 7-Dehydrodesmosterol | C27H42O

7-Dehydrodesmosterol

  • Molecular FormulaC27H42O
  • Average mass382.622 Da
  • Monoisotopic mass382.323578 Da
  • ChemSpider ID389458
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β)-Cholesta-5,7,24-trien-3-ol [ACD/IUPAC Name]
(3β)-Cholesta-5,7,24-trien-3-ol [German] [ACD/IUPAC Name]
(3β)-Cholesta-5,7,24-trién-3-ol [French] [ACD/IUPAC Name]
7-Dehydrodesmosterol [Wiki]
Cholesta-5,7,24-trien-3-ol, (3β)- [ACD/Index Name]
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
143982-69-8 [RN]
1715-86-2 [RN]
24-dehydroprovitamin D3
More...

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

C05107 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 3<stereo>beta</stereo>-sterol having the structure of desmosterol with an extra double bond at C-7<em_dash/>C-8. ChEBI CHEBI:27910

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 496.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 212.3±17.9 °C
Index of Refraction: 1.547
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 7.98
ACD/BCF (pH 5.5): 684396.94
ACD/KOC (pH 5.5): 522978.59
ACD/LogD (pH 7.4): 7.98
ACD/BCF (pH 7.4): 684396.94
ACD/KOC (pH 7.4): 522978.59
Polar Surface Area: 20 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 376.6±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-010  (Modified Grain method)
    Subcooled liquid VP: 9.17E-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):  0.0006111
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -2.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3563
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0893  (months      )
   Biowin4 (Primary Survey Model) :   3.1183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1142
 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):  1.22E-006 Pa (9.17E-009 mm Hg)
  Log Koa (Koawin est  ): 10.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.3169 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.303 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   265.446228 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      6.217 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.417E+006
      Log Koc:  6.151 

 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 = 2.662 (BCF = 459)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.787  hours
    Half-Life from Model Lake :      270.8  hours   (11.28 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       0.000921        0.0899       1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr




                    

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