ChemSpider 2D Image | 2,2-Dimethyl-1-decanol | C12H26O

2,2-Dimethyl-1-decanol

  • Molecular FormulaC12H26O
  • Average mass186.334 Da
  • Monoisotopic mass186.198364 Da
  • ChemSpider ID453639

More details:

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

1-Decanol, 2,2-dimethyl- [ACD/Index Name]
1-Hydroxy-2,2-dimethyldecane
2,2-Dimethyl-1-decanol [ACD/IUPAC Name]
2,2-Dimethyl-1-decanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-1-décanol [French] [ACD/IUPAC Name]
2370-15-2 [RN]
2,2-dimethyl-decan-1-ol
2,2-Dimethyldecan-1-ol
MFCD00046756

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1372 (estimated with error: 41) NIST Spectra mainlib_7906

    • Retention Index (Normal Alkane):

      1911 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) => 5C/min =>110C =>10C/min => 240C (10min); CAS no: 2370152; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Bosnea, L.; Taboukos, S.; Baras, C.; Lambrou, D.; Kanellaki, M., Probiotic Cheese Production Using Lactobacillus casei Cells Immobilized on Fruit Pieces, J. Dairy Sci., 89, 2006, 1439-1451.) 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: 234.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.8±6.0 kJ/mol
Flash Point: 99.3±8.6 °C
Index of Refraction: 1.441
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1519.81
ACD/KOC (pH 5.5): 6593.61
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1519.81
ACD/KOC (pH 7.4): 6593.61
Polar Surface Area: 20 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 224.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00212  (Modified Grain method)
    Subcooled liquid VP: 0.00214 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):  17.43
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-005  atm-m3/mole
   Group Method:   1.86E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.982E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -2.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7421
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7831
   Biowin6 (MITI Non-Linear Model):   0.8853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2861
 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):  0.285 Pa (0.00214 mm Hg)
  Log Koa (Koawin est  ): 7.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  2.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00038 
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.000228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2898 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.6
      Log Koc:  2.359 

 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 = 1.887 (BCF = 77.13)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.692  hours
    Half-Life from Model Lake :      220.2  hours   (9.175 days)

 Removal In Wastewater Treatment:
    Total removal:              64.99  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.86  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            18           1000       
   Water     18.2            360          1000       
   Soil      70.2            720          1000       
   Sediment  9.94            3.24e+003    0          
     Persistence Time: 493 hr

Click to predict properties on the Chemicalize site


Advertisement