ChemSpider 2D Image | N,N'-Dimesityl-1,2-ethanediamine | C20H28N2

N,N'-Dimesityl-1,2-ethanediamine

  • Molecular FormulaC20H28N2
  • Average mass296.450 Da
  • Monoisotopic mass296.225250 Da
  • ChemSpider ID4575166

More details:

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

1,2-Ethanediamine, N1,N2-bis(2,4,6-trimethylphenyl)- [ACD/Index Name]
N,N'-Dimesityl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Dimesityl-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Dimésityl-1,2-éthanediamine [French] [ACD/IUPAC Name]
[134030-21-0] [RN]
134030-21-0 [RN]
2-Ethylamino-4-hydroxy-6-(1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-pyrimidine-5-carbonitrile
DS-16659
MFCD16877211 [MDL number]
N,N′-bis(mesityl)ethylenediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
UPCMLD00WV-78 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 471.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 289.4±17.2 °C
    Index of Refraction: 1.604
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 2773.48
    ACD/KOC (pH 5.5): 8874.01
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4403.90
    ACD/KOC (pH 7.4): 14090.68
    Polar Surface Area: 24 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 286.9±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
    Subcooled liquid VP: 5.67E-006 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):  0.06673
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064616 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4669
   Biowin2 (Non-Linear Model)     :   0.1747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8250  (months      )
   Biowin4 (Primary Survey Model) :   2.7921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1047
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2799
 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):  0.000756 Pa (5.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8551 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.31E+005
      Log Koc:  5.117 

 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 = 4.066 (BCF = 1.163e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+006  hours   (7.382E+004 days)
    Half-Life from Model Lake : 1.933E+007  hours   (8.053E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00154         1.89         1000       
   Water     2.04            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

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