ChemSpider 2D Image | 1-Ethoxydodecane | C14H30O

1-Ethoxydodecane

  • Molecular FormulaC14H30O
  • Average mass214.387 Da
  • Monoisotopic mass214.229660 Da
  • ChemSpider ID87009

More details:

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

1-Ethoxydodecan [German] [ACD/IUPAC Name]
1-Ethoxydodecane [ACD/IUPAC Name]
1-Éthoxydodécane [French] [ACD/IUPAC Name]
Dodecane, 1-ethoxy- [ACD/Index Name]
Ethyl dodecyl ether
68213-24-1 [RN]
68603-20-3 [RN]
7289-37-4 [RN]
75634-51-4 [RN]
Alcohols C12-16, ethoxylated propoxylated
More...

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

AI3-11667 [DBID]
NCIOpen2_003523 [DBID]
NSC 71629 [DBID]
NSC71629 [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: 259.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 96.6±5.7 °C
Index of Refraction: 1.430
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27057.18
ACD/KOC (pH 5.5): 51786.01
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27057.18
ACD/KOC (pH 7.4): 51786.01
Polar Surface Area: 9 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 266.0±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0248  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2995
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-002  atm-m3/mole
   Group Method:   2.87E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  0.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4065
   Biowin2 (Non-Linear Model)     :   0.1650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6696
   Biowin6 (MITI Non-Linear Model):   0.8056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4138
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 5.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  2.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8226 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.301 

 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 = 2.889 (BCF = 775.1)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.0287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.524  hours
    Half-Life from Model Lake :      139.4  hours   (5.808 days)

 Removal In Wastewater Treatment:
    Total removal:              94.84  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    79.43  percent
    Total to Air:               14.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.599           8.61         1000       
   Water     7.04            360          1000       
   Soil      43.9            720          1000       
   Sediment  48.5            3.24e+003    0          
     Persistence Time: 779 hr

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