ChemSpider 2D Image | 2,4-cholestadiene | C27H44

2,4-cholestadiene

  • Molecular FormulaC27H44
  • Average mass368.638 Da
  • Monoisotopic mass368.344299 Da
  • ChemSpider ID96735

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2,4-cholestadiene
Cholesta-2,4-dien [German] [ACD/IUPAC Name]
Cholesta-2,4-diene [ACD/Index Name] [ACD/IUPAC Name]
Cholesta-2,4-diène [French] [ACD/IUPAC Name]
2,4-CHOLESTADIEN
4117-50-4 [RN]
69760-73-2 [RN]
81546-39-6 [RN]
86197-06-0 [RN]
cholestadiene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 451.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.3±0.8 kJ/mol
Flash Point: 221.9±14.4 °C
Index of Refraction: 1.524
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.39
ACD/LogD (pH 5.5): 9.75
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4824074.00
ACD/LogD (pH 7.4): 9.75
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4824074.00
Polar Surface Area: 0 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 35.7±5.0 dyne/cm
Molar Volume: 386.8±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) =  10.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 2.2E-005 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):  3.54e-006
       log Kow used: 10.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.06  (KowWin est)
  Log Kaw used:  2.127  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2042
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9603  (months      )
   Biowin4 (Primary Survey Model) :   3.0090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0060
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3868
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9072
     BioHC Half-Life (days)     : 807.6711

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00293 Pa (2.2E-005 mm Hg)
  Log Koa (Koawin est  ): 7.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  2.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0356 
       Mackay model           :  0.0756 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5833 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.892E+007
      Log Koc:  7.461 

 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 = 0.615 (BCF = 4.123)
       log Kow used: 10.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.28 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.96  hours
    Half-Life from Model Lake :      182.4  hours   (7.599 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00486         0.475        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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