ChemSpider 2D Image | diethylammonium | C4H12N

diethylammonium

  • Molecular FormulaC4H12N
  • Average mass74.144 Da
  • Monoisotopic mass74.096428 Da
  • ChemSpider ID3020730
  • Charge - Charge


More details:






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

diethylammonium
Ethanaminium, N-ethyl- [ACD/Index Name]
N-Ethylethanaminium [ACD/IUPAC Name]
N-Ethylethanaminium [German] [ACD/IUPAC Name]
N-Éthyléthanaminium [French] [ACD/IUPAC Name]
109-89-7 [RN]

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

ZINC01661184 [DBID]
  • Miscellaneous
    • Chemical Class:

      A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. ChEBI CHEBI:132181

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 57.3±8.0 °C at 760 mmHg
Vapour Pressure: 218.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.1±0.0 kJ/mol
Flash Point: -28.9±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 17 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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000239  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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: -2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2527.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -10.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7122
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5819
   Biowin6 (MITI Non-Linear Model):   0.8232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2912
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 7.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7070 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.59
      Log Koc:  1.659 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.251E+008  hours   (9.378E+006 days)
    Half-Life from Model Lake : 2.455E+009  hours   (1.023E+008 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       5.28e-005       14.5         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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