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Search term: DATA_SOURCE in ('Apeiron Synthesis')

ChemSpider 2D Image | (1E,2E)-N,N'-Bis(2-methylphenyl)-1,2-ethanediimine | C16H16N2

(1E,2E)-N,N'-Bis(2-methylphenyl)-1,2-ethanediimine

  • Molecular FormulaC16H16N2
  • Average mass236.312 Da
  • Monoisotopic mass236.131348 Da
  • ChemSpider ID501235
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,2E)-N,N'-Bis(2-methylphenyl)-1,2-ethandiimin [German] [ACD/IUPAC Name]
(1E,2E)-N,N'-Bis(2-methylphenyl)-1,2-ethanediimine [ACD/IUPAC Name]
(1E,2E)-N,N'-Bis(2-méthylphényl)-1,2-éthanediimine [French] [ACD/IUPAC Name]
Benzenamine, N,N'-(1E,2E)-1,2-ethanediylidenebis[2-methyl- [ACD/Index Name]
(N,N'E,N,N'E)-N,N'-(ethane-1,2-diylidene)bis(2-methylaniline)
1,4-Bis(o-tolyl)-1,4-diaza-1,3-butadiene
24978-40-3 [RN]
2-Methyl-N-((Z,2Z)-2-[(2-methylphenyl)imino]ethylidene)aniline
51479-97-1 [RN]
Benzenamine, N,N'-1,2-ethanediylidenebis[2-methyl- [ACD/Index Name]
More...

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

AP-372/40702788 [DBID]
ChemDiv3_009390 [DBID]
ZINC02182710 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 397.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 186.4±29.6 °C
Index of Refraction: 1.552
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.43
ACD/KOC (pH 5.5): 3470.98
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.22
ACD/KOC (pH 7.4): 3475.41
Polar Surface Area: 25 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 240.8±7.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  17.98
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -2.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7444
   Biowin2 (Non-Linear Model)     :   0.6915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0564
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0026
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 6.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  8.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2123 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.937E+005
      Log Koc:  5.287 

 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 = 2.180 (BCF = 151.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.18  hours   (1.216 days)
    Half-Life from Model Lake :      447.2  hours   (18.63 days)

 Removal In Wastewater Treatment:
    Total removal:              21.00  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.35  percent
    Total to Air:                1.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.675           15.8         1000       
   Water     15.7            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  2.01            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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