ChemSpider 2D Image | 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol | C30H48O2

4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID117524

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol
(3β,5ξ)-3-Hydroxylanosta-8,24-dien-30-al [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxylanosta-8,24-dien-30-al [German] [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxylanosta-8,24-dién-30-al [French] [ACD/IUPAC Name]
Lanosta-8,24-dien-30-al, 3-hydroxy-, (3β,5ξ)- [ACD/Index Name]
(2S,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-ene-11-carbaldehyde
32-Ketolanosterol
32-Oxolanosterol
4,4-Dimethyl-14-α-formyl-5-α-cholesta-8,24-dien-3-β-ol
79294-83-0 [RN]
More...

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 524.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 221.5±22.7 °C
Index of Refraction: 1.536
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 8.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 942695.50
ACD/LogD (pH 7.4): 8.45
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 942695.50
Polar Surface Area: 37 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 428.8±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) =  9.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 3.48E-010 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):  6.275e-005
       log Kow used: 9.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00056154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.641E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.30  (KowWin est)
  Log Kaw used:  -4.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2454
   Biowin2 (Non-Linear Model)     :   0.1366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4964
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8317
 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):  4.64E-008 Pa (3.48E-010 mm Hg)
  Log Koa (Koawin est  ): 14.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.7 
       Octanol/air (Koa) model:  36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.3200 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.021E+005
      Log Koc:  5.846 

 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 = 1.656 (BCF = 45.27)
       log Kow used: 9.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3693  hours   (153.9 days)
    Half-Life from Model Lake : 4.047E+004  hours   (1686 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00157         0.355        1000       
   Water     0.749           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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