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ChemSpider 2D Image | 7-Propyltridecane | C16H34

7-Propyltridecane

  • Molecular FormulaC16H34
  • Average mass226.441 Da
  • Monoisotopic mass226.266052 Da
  • ChemSpider ID215517

More details:

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

7-n-propyltridecane
7-Propyltridecan [German] [ACD/IUPAC Name]
7-Propyltridecane [ACD/IUPAC Name]
7-Propyltridécane [French] [ACD/IUPAC Name]
Tridecane, 7-propyl- [ACD/Index Name]
55045-09-5 [RN]
6336-45-4 [RN]

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

NSC59174 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1548 (estimated with error: 39) NIST Spectra mainlib_22757
      1495 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 55045095; 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

    • Retention Index (Linear):

      1516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 55045095; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) 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: 264.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.2±0.8 kJ/mol
Flash Point: 88.9±11.4 °C
Index of Refraction: 1.433
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 7.86
ACD/BCF (pH 5.5): 552712.00
ACD/KOC (pH 5.5): 448799.03
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 552712.00
ACD/KOC (pH 7.4): 448799.03
Polar Surface Area: 0 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 293.0±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) =  8.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0182  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001062
       log Kow used: 8.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E+001  atm-m3/mole
   Group Method:   6.43E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.106E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.13  (KowWin est)
  Log Kaw used:  3.074  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2954  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5820
   Biowin6 (MITI Non-Linear Model):   0.7504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1079
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2869
     BioHC Half-Life (days)     :  19.3605

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.47 Pa (0.0185 mm Hg)
  Log Koa (Koawin est  ): 5.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  2.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-005 
       Mackay model           :  9.73E-005 
       Octanol/air (Koa) model:  2.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2758 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.242E+004
      Log Koc:  4.795 

 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 = 1.768 (BCF = 58.62)
       log Kow used: 8.13 (estimated)

 Volatilization from Water:
    Henry LC:  29 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.536  hours
    Half-Life from Model Lake :      142.9  hours   (5.956 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.80  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    66.57  percent
    Total to Air:               31.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.821           12.7         1000       
   Water     5.79            208          1000       
   Soil      28.8            416          1000       
   Sediment  64.6            1.87e+003    0          
     Persistence Time: 661 hr

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