ChemSpider 2D Image | 5,9-Dimethylheptadecane | C19H40

5,9-Dimethylheptadecane

  • Molecular FormulaC19H40
  • Average mass268.521 Da
  • Monoisotopic mass268.312988 Da
  • ChemSpider ID9087799

More details:

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

5,9-Dimethylheptadecan [German] [ACD/IUPAC Name]
5,9-Dimethylheptadecane [ACD/IUPAC Name]
5,9-Diméthylheptadécane [French] [ACD/IUPAC Name]
Heptadecane, 5,9-dimethyl- [ACD/Index Name]
108195-53-5 [RN]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 313.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±0.8 kJ/mol
    Flash Point: 263.0±8.5 °C
    Index of Refraction: 1.438
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 10.48
    ACD/LogD (pH 5.5): 9.14
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2219476.50
    ACD/LogD (pH 7.4): 9.14
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 2219476.50
    Polar Surface Area: 0 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 27.2±3.0 dyne/cm
    Molar Volume: 342.9±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) =  9.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00287  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.967e-005
       log Kow used: 9.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1375e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E+001  atm-m3/mole
   Group Method:   2.18E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.53  (KowWin est)
  Log Kaw used:  3.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8366
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4560
   Biowin6 (MITI Non-Linear Model):   0.5585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1115
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5474
     BioHC Half-Life (days)     :  35.2712

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.383 Pa (0.00287 mm Hg)
  Log Koa (Koawin est  ): 6.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-006 
       Octanol/air (Koa) model:  3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000283 
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  2.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3803 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.283E+005
      Log Koc:  5.516 

 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: 9.53 (estimated)

 Volatilization from Water:
    Henry LC:  67.9 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.672  hours
    Half-Life from Model Lake :      155.6  hours   (6.485 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.65  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    84.21  percent
    Total to Air:               10.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           10.5         1000       
   Water     3.75            360          1000       
   Soil      27.7            720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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