ChemSpider 2D Image | 7-Ethyl-2-methyl-4-undecanol | C14H30O

7-Ethyl-2-methyl-4-undecanol

  • Molecular FormulaC14H30O
  • Average mass214.387 Da
  • Monoisotopic mass214.229660 Da
  • ChemSpider ID88421

More details:

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

103-20-8 [RN]
203-088-0 [EINECS]
4-Undecanol, 7-ethyl-2-methyl- [ACD/Index Name]
4-Undecanol,7-ethyl-2-methyl-
7-Ethyl-2-methyl-4-hendecanol
7-Ethyl-2-methyl-4-undecanol [ACD/IUPAC Name]
7-Ethyl-2-methyl-4-undecanol [German] [ACD/IUPAC Name]
7-Éthyl-2-méthyl-4-undécanol [French] [ACD/IUPAC Name]
7-ethyl-2-methylundecan-4-ol
MFCD00027253 [MDL number]
More...

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

NSC 60591 [DBID]
NSC60591 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 264.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.3±6.0 kJ/mol
Flash Point: 114.9±8.6 °C
Index of Refraction: 1.442
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2724.59
ACD/KOC (pH 5.5): 10013.45
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2724.59
ACD/KOC (pH 7.4): 10013.45
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 258.3±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000835  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.252
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1837  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4310
   Biowin6 (MITI Non-Linear Model):   0.5313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0172
 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):  0.115 Pa (0.000862 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-005 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000942 
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.000956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4409 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  753.5
      Log Koc:  2.877 

 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 = 2.559 (BCF = 362.5)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.537  hours
    Half-Life from Model Lake :      194.1  hours   (8.087 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.55  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.719           9.71         1000       
   Water     11              360          1000       
   Soil      51.6            720          1000       
   Sediment  36.8            3.24e+003    0          
     Persistence Time: 672 hr

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