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ChemSpider 2D Image | 6-Butylundecane | C15H32

6-Butylundecane

  • Molecular FormulaC15H32
  • Average mass212.415 Da
  • Monoisotopic mass212.250397 Da
  • ChemSpider ID456444

More details:






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

6-Butylundecan [German] [ACD/IUPAC Name]
6-Butylundecane [ACD/IUPAC Name]
6-Butylundécane [French] [ACD/IUPAC Name]
Undecane, 6-butyl
Undecane, 6-butyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 246.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.4±0.8 kJ/mol
Flash Point: 80.4±11.4 °C
Index of Refraction: 1.430
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 350035.59
ACD/KOC (pH 5.5): 323630.06
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 350035.59
ACD/KOC (pH 7.4): 323630.06
Polar Surface Area: 0 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 276.5±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0436  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003311
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E+001  atm-m3/mole
   Group Method:   4.55E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.681E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9717
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6248  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3485  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5743
   Biowin6 (MITI Non-Linear Model):   0.7458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2358
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2205
     BioHC Half-Life (days)     :  16.6156

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.69 Pa (0.0427 mm Hg)
  Log Koa (Koawin est  ): 4.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-007 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-005 
       Mackay model           :  4.22E-005 
       Octanol/air (Koa) model:  9.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8628 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.385E+004
      Log Koc:  4.530 

 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 = 2.441 (BCF = 276)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  21.9 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    63.03  percent
    Total to Air:               36.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.958           13.6         1000       
   Water     6               208          1000       
   Soil      27.7            416          1000       
   Sediment  65.4            1.87e+003    0          
     Persistence Time: 641 hr




                    

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