ChemSpider 2D Image | N,N,N'-Trimethyl-N'-(4-methylcyclohexyl)-1,2-ethanediamine | C12H26N2

N,N,N'-Trimethyl-N'-(4-methylcyclohexyl)-1,2-ethanediamine

  • Molecular FormulaC12H26N2
  • Average mass198.348 Da
  • Monoisotopic mass198.209595 Da
  • ChemSpider ID685489

More details:

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

1,2-Ethanediamine, N1,N1,N2-trimethyl-N2-(4-methylcyclohexyl)- [ACD/Index Name]
N,N,N'-Trimethyl-N'-(4-methylcyclohexyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N,N'-Trimethyl-N'-(4-methylcyclohexyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N,N'-Triméthyl-N'-(4-méthylcyclohexyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 244.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 91.8±6.3 °C
Index of Refraction: 1.481
Molar Refractivity: 63.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 6 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 32.1±5.0 dyne/cm
Molar Volume: 222.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0356  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3874
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -5.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2426
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   2.9856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1566
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9811
 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):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 8.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  2.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.2127 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.9
      Log Koc:  2.686 

 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 = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+004  hours   (592.4 days)
    Half-Life from Model Lake : 1.552E+005  hours   (6468 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.0609          1.33         1000       
   Water     23.3            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 970 hr

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