ChemSpider 2D Image | 3-Methylheptacosane | C28H58

3-Methylheptacosane

  • Molecular FormulaC28H58
  • Average mass394.760 Da
  • Monoisotopic mass394.453857 Da
  • ChemSpider ID77283

More details:






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

3-Methylheptacosan [German] [ACD/IUPAC Name]
3-Methylheptacosane [ACD/IUPAC Name]
3-Méthylheptacosane [French] [ACD/IUPAC Name]
Heptacosane, 3-methyl
Heptacosane, 3-methyl- [ACD/Index Name]
14167-66-9 [RN]
14320-81-1 [RN]
3-methyl-heptacosane
Methylpropyltetracosane
ξ-3-Methylheptacosane

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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 466.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 70.0±0.8 kJ/mol
Flash Point: 181.4±12.8 °C
Index of Refraction: 1.449
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 15.45
ACD/LogD (pH 5.5): 13.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 491.1±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) =  14.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-007  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  1.022e-009
       log Kow used: 14.02 (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:   4.06E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.466E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.02  (KowWin est)
  Log Kaw used:  4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.469
      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)    :   0.6742
   Biowin6 (MITI Non-Linear Model):   0.8014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0837
     BioHC Half-Life (days)     : 121.2634

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000889 Pa (6.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.000723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.0547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8216 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.233E+007
      Log Koc:  7.965 

 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: 14.02 (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:    93.25  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       0.0942          6.97         1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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