ChemSpider 2D Image | N,N,N'-Triethyl-N'-(3-methylcyclohexyl)-1,2-ethanediamine | C15H32N2

N,N,N'-Triethyl-N'-(3-methylcyclohexyl)-1,2-ethanediamine

  • Molecular FormulaC15H32N2
  • Average mass240.428 Da
  • Monoisotopic mass240.256546 Da
  • ChemSpider ID2122700

More details:

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

1,2-Ethanediamine, N1,N1,N2-triethyl-N2-(3-methylcyclohexyl)- [ACD/Index Name]
N,N,N'-Triethyl-N'-(3-methylcyclohexyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N,N'-Triethyl-N'-(3-methylcyclohexyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N,N'-Triéthyl-N'-(3-méthylcyclohexyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N,N'-TRIETHYL-N'-(3-METHYLCYCLOHEXYL)ETHANE-1,2-DIAMINE
N-[2-(DIETHYLAMINO)ETHYL]-N-ETHYL-3-METHYLCYCLOHEXAN-1-AMINE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 112.0±6.3 °C
Index of Refraction: 1.480
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 6 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 32.8±5.0 dyne/cm
Molar Volume: 271.5±5.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    Subcooled liquid VP: 0.00266 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):  128
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1615.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2226
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1582  (months      )
   Biowin4 (Primary Survey Model) :   2.9248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1797
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9031
 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):  0.355 Pa (0.00266 mm Hg)
  Log Koa (Koawin est  ): 9.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-006 
       Octanol/air (Koa) model:  0.000351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000305 
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.0273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9788 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3498
      Log Koc:  3.544 

 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 = 2.300 (BCF = 199.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6677  hours   (278.2 days)
    Half-Life from Model Lake : 7.297E+004  hours   (3040 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0324          1.19         1000       
   Water     13.4            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  3.15            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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