ChemSpider 2D Image | 4,8-Dimethyl-1-nonanol | C11H24O

4,8-Dimethyl-1-nonanol

  • Molecular FormulaC11H24O
  • Average mass172.308 Da
  • Monoisotopic mass172.182709 Da
  • ChemSpider ID478491

More details:

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

1-Nonanol, 4,8-dimethyl- [ACD/Index Name]
4,8-Dimethyl-1-nonanol [ACD/IUPAC Name]
4,8-Dimethyl-1-nonanol [German] [ACD/IUPAC Name]
4,8-Diméthyl-1-nonanol [French] [ACD/IUPAC Name]
4,8-dimethylnonan-1-ol
33933-80-1 [RN]
4,8-Dimethyl-4-nonanol [ACD/IUPAC Name]
4,8-Dimethylnonanol
nonan-1-ol, 4,8-dimethyl-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1229 (estimated with error: 41) NIST Spectra mainlib_6772

    • Retention Index (Linear):

      1276 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 33933801; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 223.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.4±6.0 kJ/mol
Flash Point: 99.2±8.7 °C
Index of Refraction: 1.436
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 309.03
ACD/KOC (pH 5.5): 2108.37
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 309.03
ACD/KOC (pH 7.4): 2108.37
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 208.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00855  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.47
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-005  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -2.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8242
   Biowin2 (Non-Linear Model)     :   0.8429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5570
   Biowin6 (MITI Non-Linear Model):   0.7293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5544
 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):  1.07 Pa (0.00803 mm Hg)
  Log Koa (Koawin est  ): 6.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-006 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000224 
       Octanol/air (Koa) model:  8.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0492 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.6
      Log Koc:  2.116 

 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 = 2.481 (BCF = 303)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.93  hours
    Half-Life from Model Lake :      240.2  hours   (10.01 days)

 Removal In Wastewater Treatment:
    Total removal:              38.17  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    35.49  percent
    Total to Air:                2.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            15.1         1000       
   Water     20.6            360          1000       
   Soil      74.5            720          1000       
   Sediment  3.48            3.24e+003    0          
     Persistence Time: 463 hr

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