ChemSpider 2D Image | 2-Methyl-5-ethyl-1-nonanol | C12H26O

2-Methyl-5-ethyl-1-nonanol

  • Molecular FormulaC12H26O
  • Average mass186.334 Da
  • Monoisotopic mass186.198364 Da
  • ChemSpider ID96369

More details:

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

1-Nonanol, 5-ethyl-2-methyl- [ACD/Index Name]
268-405-7 [EINECS]
2-Methyl-5-ethyl-1-nonanol
5-Ethyl-2-methyl-1-nonanol [ACD/IUPAC Name]
5-Ethyl-2-methyl-1-nonanol [German] [ACD/IUPAC Name]
5-Éthyl-2-méthyl-1-nonanol [French] [ACD/IUPAC Name]
5-Ethyl-2-methylnonan-1-ol
68083-56-7 [RN]
68900-83-4 [RN]
MFCD20386042
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 239.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.3±6.0 kJ/mol
Flash Point: 110.1±8.7 °C
Index of Refraction: 1.439
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): 3.94
ACD/BCF (pH 5.5): 583.84
ACD/KOC (pH 5.5): 3324.40
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.84
ACD/KOC (pH 7.4): 3324.40
Polar Surface Area: 20 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 224.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00273  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.7
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.917 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:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.579E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -2.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9260
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5647
   Biowin6 (MITI Non-Linear Model):   0.7341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2626
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 7.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  2.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.000208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1577 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.3
      Log Koc:  2.422 

 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 = 2.860 (BCF = 723.7)
       log Kow used: 4.62 (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:              63.14  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.92  percent
    Total to Air:                1.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            13.4         1000       
   Water     18.5            360          1000       
   Soil      71              720          1000       
   Sediment  9.21            3.24e+003    0          
     Persistence Time: 487 hr

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