ChemSpider 2D Image | (1E,1'E)-N',N''-{1,4-Phenylenebis[(E)methylylidene(E)azanylylidene-4,1-phenylene]}bis(N,N-dimethylethanimidamide) | C28H32N6

(1E,1'E)-N',N''-{1,4-Phenylenebis[(E)methylylidene(E)azanylylidene-4,1-phenylene]}bis(N,N-dimethylethanimidamide)

  • Molecular FormulaC28H32N6
  • Average mass452.594 Da
  • Monoisotopic mass452.268860 Da
  • ChemSpider ID2343161
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,1'E)-N',N''-{1,4-Phenylenbis[(E)methylyliden(E)azanylyliden-4,1-phenylen]}bis(N,N-dimethylethanimidamid) [German] [ACD/IUPAC Name]
(1E,1'E)-N',N''-{1,4-Phenylenebis[(E)methylylidene(E)azanylylidene-4,1-phenylene]}bis(N,N-dimethylethanimidamide) [ACD/IUPAC Name]
(1E,1'E)-N',N''-{1,4-Phénylènebis[(E)méthylylidène(E)azanylylidène-4,1-phénylène]}bis(N,N-diméthyléthanimidamide) [French] [ACD/IUPAC Name]
Ethanimidamide, N',N''-[1,4-phenylenebis[(E)methylidynenitrilo-4,1-phenylene]]bis[N,N-dimethyl-, (1E,1'E)- [ACD/Index Name]
115103-15-6 [RN]
Ethanimidamide,N',N'''-[1,4-phenylenebis(methylidynenitrilo-4,1-phenylene)]bis[N,N-dimethyl-
N,N'-Bis(4-(1-dimethylamino)ethylideneaminophenyl)-1,4-phenylene dimethylidyneamine
tribendimidine [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 618.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.575
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.90
Polar Surface Area: 56 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 432.5±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  0.08347
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.129E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5321
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1990  (months      )
   Biowin4 (Primary Survey Model) :   3.1947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5528
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7203
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.5334 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.49E+008
      Log Koc:  8.543 

 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 = 4.027 (BCF = 1.065e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+010  hours   (1.301E+009 days)
    Half-Life from Model Lake : 3.406E+011  hours   (1.419E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.000114        1.72         1000       
   Water     2.1             1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.6            1.3e+004     0          
     Persistence Time: 5.43e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form