ChemSpider 2D Image | 11-Decylhenicosane | C31H64

11-Decylhenicosane

  • Molecular FormulaC31H64
  • Average mass436.840 Da
  • Monoisotopic mass436.500793 Da
  • ChemSpider ID126391

More details:

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

11-Decylheneicosane
11-Decylhenicosan [German] [ACD/IUPAC Name]
11-Decylhenicosane [ACD/IUPAC Name]
11-Décylhénicosane [French] [ACD/IUPAC Name]
11-n-Decylheneicosane
Heneicosane, 11-decyl- [ACD/Index Name]
55320-06-4 [RN]

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

NSC125395 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 504.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 74.5±0.8 kJ/mol
Flash Point: 197.3±14.2 °C
Index of Refraction: 1.451
Molar Refractivity: 145.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 1
ACD/LogP: 17.04
ACD/LogD (pH 5.5): 16.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 540.6±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) =  15.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  3.082e-011
       log Kow used: 15.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3686e-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 :   2.04E+003  atm-m3/mole
   Group Method:   1.14E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.698E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  15.49  (KowWin est)
  Log Kaw used:  4.921  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8649
   Biowin2 (Non-Linear Model)     :   0.9119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1288  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6973
   Biowin6 (MITI Non-Linear Model):   0.8129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1801
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2829
     BioHC Half-Life (days)     : 191.8372

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.0091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4715 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.069E+008
      Log Koc:  8.783 

 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: 15.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.133  hours
    Half-Life from Model Lake :      198.5  hours   (8.272 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       0.19            6.19         1000       
   Water     3.65            360          1000       
   Soil      29.6            720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

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