ChemSpider 2D Image | 2-Ethyl-N,N,N',N'-tetramethyl-1,3-hexanediamine | C12H28N2

2-Ethyl-N,N,N',N'-tetramethyl-1,3-hexanediamine

  • Molecular FormulaC12H28N2
  • Average mass200.364 Da
  • Monoisotopic mass200.225250 Da
  • ChemSpider ID232752

More details:

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

1,3-Hexanediamine, 2-ethyl-N1,N1,N3,N3-tetramethyl- [ACD/Index Name]
2-Ethyl-N,N,N',N'-tetramethyl-1,3-hexandiamin [German] [ACD/IUPAC Name]
2-Ethyl-N,N,N',N'-tetramethyl-1,3-hexanediamine [ACD/IUPAC Name]
2-Éthyl-N,N,N',N'-tétraméthyl-1,3-hexanediamine [French] [ACD/IUPAC Name]
1,3-HEXANEDIAMINE,2-ETHYL-N1,N1,N3,N3-TETRAMETHYL-
14521-60-9 [RN]
2-ethyl-n,n,n',n'-tetramethylhexane-1,3-diamine

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

NCIOpen2_002223 [DBID]
NSC100302 [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: 219.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 73.8±5.0 °C
Index of Refraction: 1.450
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 6 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 241.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3033
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22230 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -5.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2416
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2468  (months      )
   Biowin4 (Primary Survey Model) :   2.9827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0452
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0188
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 7.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6943 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2222
      Log Koc:  3.347 

 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 = 1.252 (BCF = 17.88)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6280  hours   (261.7 days)
    Half-Life from Model Lake : 6.863E+004  hours   (2859 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0483          1.41         1000       
   Water     20.2            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.187           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement