ChemSpider 2D Image | n,n'-bis(diphenylmethylene)ethane-1,2-diamine | C28H24N2

n,n'-bis(diphenylmethylene)ethane-1,2-diamine

  • Molecular FormulaC28H24N2
  • Average mass388.504 Da
  • Monoisotopic mass388.193939 Da
  • ChemSpider ID257887

More details:

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

1,2-Ethanediamine, N1,N2-bis(diphenylmethylene)- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(1,1-diphenylmethanimin) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(1,1-diphenylmethanimine) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(1,1-diphénylméthanimine) [French] [ACD/IUPAC Name]
n,n'-bis(diphenylmethylene)ethane-1,2-diamine
(diphenylmethylene){2-[(diphenylmethylene)amino]ethyl}amine
64042-50-8 [RN]
N,N'-bis(diphenylmethylidene)ethane-1,2-diamine
N-[2-(benzhydrylideneamino)ethyl]-1,1-diphenylmethanimine

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

BIM-0022563.P001 [DBID]
CBMicro_022583 [DBID]
NSC157925 [DBID]
ZINC01601669 [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: 507.9±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 254.0±29.8 °C
    Index of Refraction: 1.589
    Molar Refractivity: 127.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 12617.31
    ACD/KOC (pH 5.5): 27660.18
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16712.29
    ACD/KOC (pH 7.4): 36637.33
    Polar Surface Area: 25 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 378.4±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-008 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):  0.002511
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0844e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.336E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0749
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1805
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1478
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  5.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4807 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.584E+008
      Log Koc:  8.554 

 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 = 4.523 (BCF = 3.331e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.412E+004  hours   (2671 days)
    Half-Life from Model Lake : 6.996E+005  hours   (2.915E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.105           13.2         1000       
   Water     1.92            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 3.37e+003 hr

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