ChemSpider 2D Image | (E,E)-N,N'-1,2-Ethanediylbis[1-(2-chlorophenyl)methanimine] | C16H14Cl2N2

(E,E)-N,N'-1,2-Ethanediylbis[1-(2-chlorophenyl)methanimine]

  • Molecular FormulaC16H14Cl2N2
  • Average mass305.202 Da
  • Monoisotopic mass304.053406 Da
  • ChemSpider ID311809

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,2-Ethandiylbis[1-(2-chlorphenyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,2-Ethanediylbis[1-(2-chlorophenyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,2-Éthanediylbis[1-(2-chlorophényl)méthanimine] [French] [ACD/IUPAC Name]
1,2-Ethanediamine, N1,N2-bis[(1E)-(2-chlorophenyl)methylene]- [ACD/Index Name]
(N1E,N2E)-N1,N2-bis(2-chlorobenzylidene)ethane-1,2-diamine
348630-60-4 [RN]
81512-53-0 [RN]
N-(2-chlorobenzylidene)-N-{2-[(2-chlorobenzylidene)amino]ethyl}amine

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

AQ-008/41080464 [DBID]
NSC519421 [DBID]
ZINC01604773 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 432.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 215.1±27.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2211.24
    ACD/KOC (pH 5.5): 7700.77
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3272.73
    ACD/KOC (pH 7.4): 11397.45
    Polar Surface Area: 25 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 261.2±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  2.211
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.251E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2374
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.0767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0384
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6137
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  8.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.00703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4788 E-12 cm3/molecule-sec
      Half-Life =     1.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.588E+005
      Log Koc:  5.819 

 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 = 2.649 (BCF = 445.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      674.7  hours   (28.11 days)
    Half-Life from Model Lake :       7507  hours   (312.8 days)

 Removal In Wastewater Treatment:
    Total removal:              48.00  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.50  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            27.1         1000       
   Water     11.8            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  8.24            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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