ChemSpider 2D Image | 1-Ethoxyundecane | C13H28O

1-Ethoxyundecane

  • Molecular FormulaC13H28O
  • Average mass200.361 Da
  • Monoisotopic mass200.214020 Da
  • ChemSpider ID99142

More details:

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

1-Ethoxyundecan [German] [ACD/IUPAC Name]
1-Ethoxyundecane [ACD/IUPAC Name]
1-Éthoxyundécane [French] [ACD/IUPAC Name]
Ethyl undecyl ether
Undecane, 1-ethoxy- [ACD/Index Name]
68526-95-4 [RN]

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

PubChem Substance ID 24859066 [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: 242.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 87.8±5.7 °C
Index of Refraction: 1.427
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10898.19
ACD/KOC (pH 5.5): 27010.19
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10898.19
ACD/KOC (pH 7.4): 27010.19
Polar Surface Area: 9 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 249.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0601  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9301
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-002  atm-m3/mole
   Group Method:   2.03E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -0.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4132
   Biowin2 (Non-Linear Model)     :   0.1943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0461  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6619
   Biowin6 (MITI Non-Linear Model):   0.8018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3878
 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):  7.76 Pa (0.0582 mm Hg)
  Log Koa (Koawin est  ): 5.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-007 
       Octanol/air (Koa) model:  9.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  7.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4095 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1085
      Log Koc:  3.036 

 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 = 2.511 (BCF = 324.5)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.485  hours
    Half-Life from Model Lake :      134.9  hours   (5.621 days)

 Removal In Wastewater Treatment:
    Total removal:              94.23  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    70.39  percent
    Total to Air:               23.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.929           9.04         1000       
   Water     10.2            360          1000       
   Soil      58.4            720          1000       
   Sediment  30.5            3.24e+003    0          
     Persistence Time: 576 hr

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