ChemSpider 2D Image | 5-Butylnonane | C13H28

5-Butylnonane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID265506

More details:

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

5-Butylnonan [German] [ACD/IUPAC Name]
5-Butylnonane [ACD/IUPAC Name]
5-Butylnonane [French] [ACD/IUPAC Name]
5-n-Butylnonane
Nonane, 5-butyl- [ACD/Index Name]
17312-63-9 [RN]
Nonane,5-butyl-

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

NSC174945 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1249 (estimated with error: 39) NIST Spectra mainlib_61470, replib_7750
      1204 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 17312639; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rappoport, S.; Gaumann, T., 114. L'indice de retention des alcanes isomeres en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1145-1158.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 216.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.5±0.8 kJ/mol
Flash Point: 64.9±11.4 °C
Index of Refraction: 1.425
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34824.54
ACD/KOC (pH 5.5): 62039.10
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34824.54
ACD/KOC (pH 7.4): 62039.10
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 243.5±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.223  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  217.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03173
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E+001  atm-m3/mole
   Group Method:   2.28E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9851
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6868  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3889  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.7364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2878
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0877
     BioHC Half-Life (days)     :  12.2381

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  27.7 Pa (0.208 mm Hg)
  Log Koa (Koawin est  ): 3.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  2.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-006 
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  1.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0367 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9950
      Log Koc:  3.998 

 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 = 2.922 (BCF = 836)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  12.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :        129  hours   (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.88  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    60.20  percent
    Total to Air:               39.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            16           1000       
   Water     7.93            208          1000       
   Soil      23.3            416          1000       
   Sediment  67              1.87e+003    0          
     Persistence Time: 509 hr

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