ChemSpider 2D Image | 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol | C29H46O

4,4-dimethyl-5α-cholesta-8,14,24-trien-3β-ol

  • Molecular FormulaC29H46O
  • Average mass410.675 Da
  • Monoisotopic mass410.354858 Da
  • ChemSpider ID391478
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3β,5α)-4,4-dimethyl-Cholesta-8,14,24-trien-3-ol
(3β,5α)-4,4-Dimethylcholesta-8,14,24-trien-3-ol [ACD/IUPAC Name]
(3β,5α)-4,4-Dimethylcholesta-8,14,24-trien-3-ol [German] [ACD/IUPAC Name]
(3β,5α)-4,4-Diméthylcholesta-8,14,24-trién-3-ol [French] [ACD/IUPAC Name]
4,4-dimethyl-5α-cholesta-8,14,24-trien-3β-ol
Cholesta-8,14,24-trien-3-ol, 4,4-dimethyl-, (3β,5α)- [ACD/Index Name]
(2S,5S,7R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11-dien-5-ol
(2S,5S,7R,14R,15R)-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11-dien-5-ol
(3b,5a)-4,4-Dimethylcholesta-8,14,24-trien-3-ol
(3β,5α)-4,4-dimethyl-cholesta-8,14,24-trien-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:17813 [DBID]
C11455 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 512.6±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 221.9±22.1 °C
Index of Refraction: 1.541
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 10.06
ACD/LogD (pH 5.5): 9.10
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2133134.00
ACD/LogD (pH 7.4): 9.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2133134.00
Polar Surface Area: 20 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 408.5±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) =  10.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  1.492e-005
       log Kow used: 10.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1863e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.25  (KowWin est)
  Log Kaw used:  -1.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1590
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8152  (months      )
   Biowin4 (Primary Survey Model) :   2.9243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0932
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5735
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 12.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  0.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.5235 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.085 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.596E+006
      Log Koc:  6.556 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000305 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.958  hours
    Half-Life from Model Lake :      234.9  hours   (9.789 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       0.000911        0.0891       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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