ChemSpider 2D Image | 4-Tridecanol | C13H28O

4-Tridecanol

  • Molecular FormulaC13H28O
  • Average mass200.361 Da
  • Monoisotopic mass200.214020 Da
  • ChemSpider ID89397

More details:






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

247-520-6 [EINECS]
4-Tridecanol [ACD/Index Name] [ACD/IUPAC Name]
4-Tridecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
4-Tridécanol [French] [ACD/IUPAC Name]
Tridecan-4-ol
26215-92-9 [RN]
27033-71-2 [RN]
MFCD00046737
tridecanol-10

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

AI3-35267 [DBID]
NSC158507 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1476 (estimated with error: 41) NIST Spectra mainlib_113699
      1856 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.55 m; Column type: Packed; Start T: 130 C; CAS no: 26215929; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
      1862 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.55 m; Column type: Packed; Start T: 165 C; CAS no: 26215929; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1582 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 26215929; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qin, Z., Relationship between the molecular structure and gas chromatographic retention index of alcohol isomer, J. Xuzhou Norm. Univ. (Nat. Sci. Edn.), 27(2), 2009, 88-90.) NIST Spectra nist ri
      1887 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 26215929; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Qin, Z., Relationship between the molecular structure and gas chromatographic retention index of alcohol isomer, J. Xuzhou Norm. Univ. (Nat. Sci. Edn.), 27(2), 2009, 88-90.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 260.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.9±6.0 kJ/mol
Flash Point: 105.5±6.5 °C
Index of Refraction: 1.442
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14908.45
ACD/KOC (pH 5.5): 33801.05
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14908.45
ACD/KOC (pH 7.4): 33801.05
Polar Surface Area: 20 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 241.0±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000661  (Modified Grain method)
    Subcooled liquid VP: 0.000698 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.237
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   3.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.328E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2147  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7215
   Biowin6 (MITI Non-Linear Model):   0.8786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5860
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0931 Pa (0.000698 mm Hg)
  Log Koa (Koawin est  ): 7.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  7.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.000581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3492 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.8
      Log Koc:  2.724 

 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 = 2.294 (BCF = 196.9)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.919  hours
    Half-Life from Model Lake :      205.1  hours   (8.545 days)

 Removal In Wastewater Treatment:
    Total removal:              83.14  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    81.68  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.911           10.5         1000       
   Water     14.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  24.3            3.24e+003    0          
     Persistence Time: 573 hr




                    

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