ChemSpider 2D Image | MFCD28100799 | C30H50O

MFCD28100799

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID4573579

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-2,2-Dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxiran [German] [ACD/IUPAC Name]
(3S)-2,2-Dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxirane [ACD/IUPAC Name]
(3S)-2,2-Diméthyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentaméthyl-3,7,11,15,19-hénicosapentaén-1-yl]oxirane [French] [ACD/IUPAC Name]
(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
(3S)-2,3-epoxy-2,3-dihydrosqualene
(3S)-2,3-Oxidosqualene
(S)-(-)-squalene-2,3-epoxide
(S)-2,3-epoxy-2,3-dihydrosqualene
(S)-2,3-epoxysqualene
(S)-22,23-Epoxy-2,6,10,15,19,23-hexamethyl-2,6,10,14,18-tetracosapentaene
More...

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

CHEBI:15441 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 2,3-epoxysqualene in which the chiral centre has <stereo>S</stereo> configuration. It is converted to lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. ChEBI CHEBI:15441
      A 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. ChEBI CHEBI:15441
      A 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted to lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis ; of chloesterol, steroid hormones, and vitamin D. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15441

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

Density: 0.9±0.1 g/cm3
Boiling Point: 504.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 245.6±19.5 °C
Index of Refraction: 1.492
Molar Refractivity: 140.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 11.13
ACD/LogD (pH 5.5): 10.06
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7029536.50
ACD/LogD (pH 7.4): 10.06
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7029536.50
Polar Surface Area: 13 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 483.5±3.0 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) =  12.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-008  (Modified Grain method)
    Subcooled liquid VP: 7.85E-007 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):  2.824e-008
       log Kow used: 12.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8954e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-001  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.73  (KowWin est)
  Log Kaw used:  1.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0131
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   3.0689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4602
 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):  0.000105 Pa (7.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.0798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 449.0393 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.150 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   215.000000 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.676 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.32E+007
      Log Koc:  7.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.447E+000  L/mol-sec
  Ka Half-Life at pH 7:      55.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 12.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.404 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.111  hours
    Half-Life from Model Lake :      196.2  hours   (8.177 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       0.00107         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

Click to predict properties on the Chemicalize site


Advertisement