ChemSpider 2D Image | 2,2'-(E)-ethene-1,2-diylbis(1-benzofuran-5-carboximidamide) | C20H16N4O2

2,2'-(E)-ethene-1,2-diylbis(1-benzofuran-5-carboximidamide)

  • Molecular FormulaC20H16N4O2
  • Average mass344.367 Da
  • Monoisotopic mass344.127319 Da
  • ChemSpider ID4584808

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-(E)-ethene-1,2-diylbis(1-benzofuran-5-carboximidamide)
2,2'-[(E)-1,2-Ethendiyl]bis(1-benzofuran-5-carboximidamid) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Ethenediyl]bis(1-benzofuran-5-carboximidamide) [ACD/IUPAC Name]
2,2'-[(E)-1,2-Éthènediyl]bis(1-benzofurane-5-carboximidamide) [French] [ACD/IUPAC Name]
5-Benzofurancarboximidamide, 2,2'-[(E)-1,2-ethenediyl]bis- [ACD/Index Name]
2-((E)-2-{5-[(E)-amino(imino)methyl]-1-benzofuran-2-yl}vinyl)-1-benzofuran-5-carboximidamide
2,2'-(1,2-Ethenediyl)bis(5-benzofurancarboximidamide)
2,2'-ethene-1,2-diylbis(1-benzofuran-5-carboximidamide)
2,2'-Vbfc
2,2'-Vinylenedi-1-benzo(b)furan-5-carboxamidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS014443 [DBID]
AIDS-014443 [DBID]
NSC240899 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.2±32.9 °C
Index of Refraction: 1.720
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.60
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 240.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.107
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.476E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.1322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2343
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0744
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  5.96E+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 = 212.4221 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 220.0220 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.039E+007
      Log Koc:  7.017 

 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 = 1.709 (BCF = 51.17)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.989E+013  hours   (3.329E+012 days)
    Half-Life from Model Lake : 8.715E+014  hours   (3.631E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.21e-007       0.778        1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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