ChemSpider 2D Image | 6-Methyl-1-octanol | C9H20O

6-Methyl-1-octanol

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID454364

More details:

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

1-Octanol, 6-methyl- [ACD/Index Name]
253-977-2 [EINECS]
38514-05-5 [RN]
6-Methyl-1-octanol [ACD/IUPAC Name]
6-Methyl-1-octanol [German] [ACD/IUPAC Name]
6-Méthyl-1-octanol [French] [ACD/IUPAC Name]
6-Methyloctan-1-ol
(S)-(+)-6-Methyl-1-octanol
(S)-6-Methyloctan-1-ol
[38514-05-5] [RN]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1094 (estimated with error: 41) NIST Spectra mainlib_237036

    • Retention Index (Normal Alkane):

      1154 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 38514055; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) 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: 196.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 79.5±6.5 °C
Index of Refraction: 1.430
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.67
ACD/KOC (pH 5.5): 937.93
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.67
ACD/KOC (pH 7.4): 937.93
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 175.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0441  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  459.7
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  413.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-005  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -2.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8376
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6908
   Biowin6 (MITI Non-Linear Model):   0.8678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7998
 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):  5.31 Pa (0.0398 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-007 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.52E-005 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2315 E-12 cm3/molecule-sec
      Half-Life =     0.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.79
      Log Koc:  1.661 

 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 = 1.782 (BCF = 60.49)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.29  hours
    Half-Life from Model Lake :      300.3  hours   (12.51 days)

 Removal In Wastewater Treatment:
    Total removal:              10.00  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.83  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             18           1000       
   Water     23              360          1000       
   Soil      74.7            720          1000       
   Sediment  0.585           3.24e+003    0          
     Persistence Time: 451 hr

Click to predict properties on the Chemicalize site


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