ChemSpider 2D Image | N,N-Dimethyl-N'-(4-methylbenzyl)-1,2-ethanediamine | C12H20N2

N,N-Dimethyl-N'-(4-methylbenzyl)-1,2-ethanediamine

  • Molecular FormulaC12H20N2
  • Average mass192.301 Da
  • Monoisotopic mass192.162643 Da
  • ChemSpider ID3262221

More details:

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

1,2-Ethanediamine, N1,N1-dimethyl-N2-[(4-methylphenyl)methyl]- [ACD/Index Name]
65875-43-6 [RN]
N,N-Dimethyl-N'-(4-methylbenzyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(4-methylbenzyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(4-méthylbenzyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1,N1-Dimethyl-N2-(4-methylbenzyl)ethane-1,2-diamine
[2-(dimethylamino)ethyl][(4-methylphenyl)methyl]amine
AC1N2G17
AGN-PC-0L4DRM
CTK5C3212
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42886933 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 275.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 99.1±12.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): -1.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.23
    Polar Surface Area: 15 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 204.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0027  (Modified Grain method)
    Subcooled liquid VP: 0.00604 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):  1.473e+004
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.638E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.4359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9295
 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):  0.805 Pa (0.00604 mm Hg)
  Log Koa (Koawin est  ): 9.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-006 
       Octanol/air (Koa) model:  0.000371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  0.0288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9214 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3591
      Log Koc:  3.555 

 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 = 0.670 (BCF = 4.681)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.319E+005  hours   (3.466E+004 days)
    Half-Life from Model Lake : 9.075E+006  hours   (3.781E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00917         1.53         1000       
   Water     28              900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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