ChemSpider 2D Image | N,N'-Diethylethylenediamine | C6H16N2

N,N'-Diethylethylenediamine

  • Molecular FormulaC6H16N2
  • Average mass116.205 Da
  • Monoisotopic mass116.131348 Da
  • ChemSpider ID60453

More details:






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

1,2-Ethanediamine, N,N'-diethyl-
1,2-Ethanediamine, N1,N2-diethyl- [ACD/Index Name]
N,N'-Diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
n,n'-diethylethan-1,2-diamin
N,N'-Diethylethane-1,2-diamine
N,N'-Diethylethylenediamine
[111-74-0]
1,2-BIS(ETHYLAMINO)ETHANE
More...

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

126942_ALDRICH [DBID]
AI3-26637 [DBID]
AIDS060552 [DBID]
AIDS-060552 [DBID]
NSC62862 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 144.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 145.2±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) =  0.30
    Log Kow (Exper. database match) =  0.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.981e+005
       log Kow used: 0.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-009  atm-m3/mole
   Group Method:   1.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (exp database)
  Log Kaw used:  -6.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9999
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6315
   Biowin6 (MITI Non-Linear Model):   0.5887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1355
 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):  589 Pa (4.42 mm Hg)
  Log Koa (Koawin est  ): 6.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-009 
       Octanol/air (Koa) model:  1.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-007 
       Mackay model           :  4.07E-007 
       Octanol/air (Koa) model:  8.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0750 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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: 0.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.896E+005  hours   (1.623E+004 days)
    Half-Life from Model Lake :  4.25E+006  hours   (1.771E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.032           1.55         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 531 hr




                    

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