ChemSpider 2D Image | 7-Dehydrocholesterol | C27H44O

7-Dehydrocholesterol

  • Molecular FormulaC27H44O
  • Average mass384.638 Da
  • Monoisotopic mass384.339203 Da
  • ChemSpider ID388534
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

7-Dehydrocholesterol [Wiki]
(3b)-7-Dehydrocholesterol
(3b)-Cholesta-5,7-dien-3-ol
(3β)-7-Dehydrocholesterol
(3β)-Cholesta-5,7-dien-3-ol [ACD/IUPAC Name]
(3β)-Cholesta-5,7-dien-3-ol
(3β)-Cholesta-5,7-dien-3-ol [German] [ACD/IUPAC Name]
(3β)-Cholesta-5,7-dién-3-ol [French] [ACD/IUPAC Name]
207-100-5 [EINECS]
434-16-2 [RN]
More...

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

30800_FLUKA [DBID]
C01164 [DBID]
CHEBI:17759 [DBID]
D4429_SIGMA [DBID]
LMST01010069 [DBID]
ZINC03860325 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 493.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 212.3±17.9 °C
Index of Refraction: 1.536
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.46
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 804358.00
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 804358.00
Polar Surface Area: 20 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 384.0±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-010  (Modified Grain method)
    MP  (exp database):  150.5 deg C
    Subcooled liquid VP: 1.53E-008 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):  0.0005022
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.113E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3553
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0849  (months      )
   Biowin4 (Primary Survey Model) :   3.1153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1134
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1805
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 10.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  0.019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.5430 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.970 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (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 = 2.545 (BCF = 350.7)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.15  hours
    Half-Life from Model Lake :      275.1  hours   (11.46 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       0.00111         0.108        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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