PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 6,10-Dimethyl-2-undecanol | C13H28O

6,10-Dimethyl-2-undecanol

  • Molecular FormulaC13H28O
  • Average mass200.361 Da
  • Monoisotopic mass200.214020 Da
  • ChemSpider ID2284028

More details:






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

254-098-7 [EINECS]
2-Undecanol, 6,10-dimethyl- [ACD/Index Name]
6,10-Dimethyl-2-undecanol [ACD/IUPAC Name]
6,10-Dimethyl-2-undecanol [German] [ACD/IUPAC Name]
6,10-Diméthyl-2-undécanol [French] [ACD/IUPAC Name]
6,10-Dimethylundecan-2-ol
1K7BR28UZX
38713-13-2 [RN]

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

AI3-03937 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1403 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 38713132; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Gas-chromatographic identification of impurities in intermediate products of the synthesis of vitamin E based on the additive scheme of calculation of retention indices, Zh. Anal. Khim., 45(5), 1990, 1009-1016.) NIST Spectra nist ri
      1740 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 38713132; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Investigation of the gas-chromatographic behaviour of intermediate products of vitamin E synthesis and their structural analogs on various stationary phases for the identification of impurities by their retention indices, Zh. Anal. Khim., 45(8), 1990, 1561-1567.) 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: 248.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.5±6.0 kJ/mol
Flash Point: 106.8±8.6 °C
Index of Refraction: 1.440
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1030.60
ACD/KOC (pH 5.5): 4993.11
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1030.60
ACD/KOC (pH 7.4): 4993.11
Polar Surface Area: 20 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 241.8±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00252  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.993
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.469 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:   5.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.501E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.7827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4233
   Biowin6 (MITI Non-Linear Model):   0.5252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3089
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.329 Pa (0.00247 mm Hg)
  Log Koa (Koawin est  ): 7.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-006 
       Octanol/air (Koa) model:  5.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000329 
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.000411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9603 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  372.3
      Log Koc:  2.571 

 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 = 3.181 (BCF = 1517)
       log Kow used: 5.04 (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:              79.34  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            11.2         1000       
   Water     15.5            360          1000       
   Soil      64.2            720          1000       
   Sediment  19.3            3.24e+003    0          
     Persistence Time: 539 hr




                    

Click to predict properties on the Chemicalize site






Advertisement