ChemSpider 2D Image | DI-O-TOLYLETHYLENEDIAMINE | C16H20N2

DI-O-TOLYLETHYLENEDIAMINE

  • Molecular FormulaC16H20N2
  • Average mass240.343 Da
  • Monoisotopic mass240.162643 Da
  • ChemSpider ID60125

More details:

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

1,2-Ethanediamine, N,N'-bis(2-methylphenyl)-
1,2-Ethanediamine, N1,N2-bis(2-methylphenyl)- [ACD/Index Name]
202-375-8 [EINECS]
94-92-8 [RN]
DI-O-TOLYLETHYLENEDIAMINE
MFCD00048073 [MDL number]
N,N'-Bis(2-methylphenyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-methylphenyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Bis(2-méthylphényl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N'-bis(2-methylphenyl)ethane-1,2-diamine
More...

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

P7D30I1724 [DBID]
CBDivE_015752 [DBID]
MLS000532175 [DBID]
SMR000137116 [DBID]
UNII:P7D30I1724 [DBID]
ZINC01848479 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      21/22-36/37/38 Alfa Aesar B24971
      26-36/37 Alfa Aesar B24971
      H302-H312-H315-H319-H335 Alfa Aesar B24971
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24971
      Warning Alfa Aesar B24971
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24971

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 277.4±17.2 °C
Index of Refraction: 1.634
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 474.45
ACD/KOC (pH 5.5): 2713.10
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 573.62
ACD/KOC (pH 7.4): 3280.19
Polar Surface Area: 24 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 221.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.45E-005 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):  10.26
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2750
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.1471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0708
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1746
 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):  0.00993 Pa (7.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2252 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.827E+004
      Log Koc:  4.262 

 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 = 2.380 (BCF = 239.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.364E+006  hours   (9.849E+004 days)
    Half-Life from Model Lake : 2.579E+007  hours   (1.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00175         2.03         1000       
   Water     8.64            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.59            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

Click to predict properties on the Chemicalize site


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