ChemSpider 2D Image | 13-Methylhexacosane | C27H56

13-Methylhexacosane

  • Molecular FormulaC27H56
  • Average mass380.733 Da
  • Monoisotopic mass380.438202 Da
  • ChemSpider ID4934019

More details:






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

13-Methylhexacosan [German] [ACD/IUPAC Name]
13-Methylhexacosane [ACD/IUPAC Name]
13-Méthylhexacosane [French] [ACD/IUPAC Name]
Hexacosane, 13-methyl
Hexacosane, 13-methyl- [ACD/Index Name]
58830-00-5 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 453.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.5±0.8 kJ/mol
Flash Point: 175.8±12.8 °C
Index of Refraction: 1.448
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 14.92
ACD/LogD (pH 5.5): 13.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.82
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 474.6±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) =  13.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  3.275e-009
       log Kow used: 13.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8075e-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 :   6.55E+002  atm-m3/mole
   Group Method:   2.87E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.53  (KowWin est)
  Log Kaw used:  4.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.7841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6665
   Biowin6 (MITI Non-Linear Model):   0.7975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3938
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0173
     BioHC Half-Life (days)     : 104.0707

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 9.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.0242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4085 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.006E+007
      Log Koc:  7.699 

 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: 13.53 (estimated)

 Volatilization from Water:
    Henry LC:  655 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.991  hours
    Half-Life from Model Lake :      185.3  hours   (7.722 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       0.248           7.25         1000       
   Water     3.72            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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