ChemSpider 2D Image | (E,E)-N,N'-1,3-Phenylenebis[1-(1H-pyrrol-2-yl)methanimine] | C16H14N4

(E,E)-N,N'-1,3-Phenylenebis[1-(1H-pyrrol-2-yl)methanimine]

  • Molecular FormulaC16H14N4
  • Average mass262.309 Da
  • Monoisotopic mass262.121857 Da
  • ChemSpider ID10194459

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,3-Phenylenbis[1-(1H-pyrrol-2-yl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,3-Phenylenebis[1-(1H-pyrrol-2-yl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,3-Phénylènebis[1-(1H-pyrrol-2-yl)méthanimine] [French] [ACD/IUPAC Name]
1,3-Benzenediamine, N1,N3-bis[(1E)-1H-pyrrol-2-ylmethylene]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 297.4±25.9 °C
Index of Refraction: 1.643
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.91
ACD/KOC (pH 5.5): 441.56
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.21
ACD/KOC (pH 7.4): 445.38
Polar Surface Area: 56 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 223.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  276.9
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0520
 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):  0.000471 Pa (3.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00637 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.187 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8800 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.707E+005
      Log Koc:  5.887 

 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 = 0.980 (BCF = 9.543)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+008  hours   (7.747E+006 days)
    Half-Life from Model Lake : 2.028E+009  hours   (8.452E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       5.89e-005       1.26         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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