ChemSpider 2D Image | N,N-Diethyl-N'-methyl-N'-(2-methylbenzyl)-1,2-ethanediamine | C15H26N2

N,N-Diethyl-N'-methyl-N'-(2-methylbenzyl)-1,2-ethanediamine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID685504

More details:

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

1,2-Ethanediamine, N1,N1-diethyl-N2-methyl-N2-[(2-methylphenyl)methyl]- [ACD/Index Name]
N,N-Diethyl-N'-methyl-N'-(2-methylbenzyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Diethyl-N'-methyl-N'-(2-methylbenzyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diéthyl-N'-méthyl-N'-(2-méthylbenzyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
[2-(DIETHYLAMINO)ETHYL](METHYL)[(2-METHYLPHENYL)METHYL]AMINE
N',N'-DIETHYL-N-METHYL-N-[(2-METHYLPHENYL)METHYL]ETHANE-1,2-DIAMINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 299.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 122.8±9.6 °C
Index of Refraction: 1.514
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.67
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 69.86
Polar Surface Area: 6 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 252.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000353  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  848.3
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1426.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2801
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0968  (months      )
   Biowin4 (Primary Survey Model) :   2.8650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2092
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 9.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3636 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.665E+004
      Log Koc:  4.221 

 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 = 1.589 (BCF = 38.84)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+005  hours   (9881 days)
    Half-Life from Model Lake : 2.587E+006  hours   (1.078E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0133          1.37         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.294           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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