ChemSpider 2D Image | 6-Butyltridecane | C17H36

6-Butyltridecane

  • Molecular FormulaC17H36
  • Average mass240.468 Da
  • Monoisotopic mass240.281708 Da
  • ChemSpider ID461966

More details:

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

6-Butyltridecan [German] [ACD/IUPAC Name]
6-Butyltridecane [ACD/IUPAC Name]
6-Butyltridécane [French] [ACD/IUPAC Name]
Tridecane, 6-butyl
Tridecane, 6-butyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 275.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.3±0.8 kJ/mol
Flash Point: 94.4±11.4 °C
Index of Refraction: 1.435
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.60
ACD/LogD (pH 5.5): 8.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1296643.63
ACD/LogD (pH 7.4): 8.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1296643.63
Polar Surface Area: 0 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 309.5±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) =  8.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00827  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003395
       log Kow used: 8.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5229e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E+001  atm-m3/mole
   Group Method:   9.09E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.708E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.62  (KowWin est)
  Log Kaw used:  3.197  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5628  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3080  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5897
   Biowin6 (MITI Non-Linear Model):   0.7550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1838
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3533
     BioHC Half-Life (days)     :  22.5589

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1 Pa (0.00827 mm Hg)
  Log Koa (Koawin est  ): 5.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-006 
       Octanol/air (Koa) model:  6.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.83E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  5.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6889 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+005
      Log Koc:  5.061 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 8.62 (estimated)

 Volatilization from Water:
    Henry LC:  38.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.582  hours
    Half-Life from Model Lake :      147.3  hours   (6.137 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.80  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    72.18  percent
    Total to Air:               25.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.744           11.8         1000       
   Water     5.72            208          1000       
   Soil      29.3            416          1000       
   Sediment  64.3            1.87e+003    0          
     Persistence Time: 668 hr

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