ChemSpider 2D Image | 2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis(N-ethyl-N,N-dimethylethanaminium) | C16H34N2O4

2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis(N-ethyl-N,N-dimethylethanaminium)

  • Molecular FormulaC16H34N2O4
  • Average mass318.451 Da
  • Monoisotopic mass318.250763 Da
  • ChemSpider ID41899
  • Charge - Charge


More details:






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

2,2'-[(1,4-Dioxo-1,4-butandiyl)bis(oxy)]bis(N-ethyl-N,N-dimethylethanaminium) [German] [ACD/IUPAC Name]
2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis(N-ethyl-N,N-dimethylethanaminium) [ACD/IUPAC Name]
2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis(N-éthyl-N,N-diméthyléthanaminium) [French] [ACD/IUPAC Name]
Ethanaminium, 2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis[N-ethyl-N,N-dimethyl- [ACD/Index Name]
67724-50-9 [RN]
ethyl-[2-[4-[2-(ethyl-dimethylammonio)ethoxy]-1,4-dioxobutoxy]ethyl]-dimethylammonium
ethyl-[2-[4-[2-(ethyl-dimethyl-ammonio)ethoxy]-4-keto-butanoyl]oxyethyl]-dimethyl-ammonium
ethyl-[2-[4-[2-(ethyl-dimethyl-ammonio)ethoxy]-4-oxo-butanoyl]oxyethyl]-dimethyl-ammonium
ethyl-[2-[4-[2-(ethyl-dimethylazaniumyl)ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium
ethyl-[2-[4-[2-(ethyl-dimethyl-azaniumyl)ethoxy]-4-oxo-butanoyl]oxyethyl]-dimethyl-azanium
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -6.00
ACD/LogD (pH 5.5): -6.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-015  (Modified Grain method)
    Subcooled liquid VP: 4.83E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.96  (KowWin est)
  Log Kaw used:  -18.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8407
   Biowin6 (MITI Non-Linear Model):   0.8841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4726
 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):  6.44E-010 Pa (4.83E-012 mm Hg)
  Log Koa (Koawin est  ): 11.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+003 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5227 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246
      Log Koc:  2.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.930E-002  L/mol-sec
  Kb Half-Life at pH 8:      89.836  days   
  Kb Half-Life at pH 7:       2.460  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+017  hours   (7.872E+015 days)
    Half-Life from Model Lake : 2.061E+018  hours   (8.588E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.81e-008       5.29         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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