ChemSpider 2D Image | (4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-Hexamethyldocosane | C28H58

(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-Hexamethyldocosane

  • Molecular FormulaC28H58
  • Average mass394.760 Da
  • Monoisotopic mass394.453857 Da
  • ChemSpider ID9764056

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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Natural Product Updates

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

(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-Hexamethyldocosan [German] [ACD/IUPAC Name]
(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-Hexamethyldocosane [ACD/IUPAC Name]
(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-Hexaméthyldocosane [French] [ACD/IUPAC Name]
Docosane, 4,6,8,10,16,18-hexamethyl-, (4S,6R,8R,10S,16R,18S)- [ACD/Index Name]
(4S,6R,8R,10S,16R,18S)-hexamethyldocosane
(S,R,R,S,R,S)-4,6,8,10,16,18-hexamethyldocosane

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

Density: 0.8±0.1 g/cm3
Boiling Point: 450.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.2±0.8 kJ/mol
Flash Point: 222.9±13.1 °C
Index of Refraction: 1.446
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 14.53
ACD/LogD (pH 5.5): 12.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 493.0±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) =  13.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  2.105e-009
       log Kow used: 13.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9477e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E+002  atm-m3/mole
   Group Method:   1.02E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.799E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.65  (KowWin est)
  Log Kaw used:  4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6680
   Biowin2 (Non-Linear Model)     :   0.3201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0712
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7495
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3902
     BioHC Half-Life (days)     : 245.6031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00576 Pa (4.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2026 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.821E+007
      Log Koc:  7.683 

 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: 13.65 (estimated)

 Volatilization from Water:
    Henry LC:  870 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.027  hours
    Half-Life from Model Lake :      188.7  hours   (7.863 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0945          6.72         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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