ChemSpider 2D Image | (2E)-2-(1H-Benzimidazol-2-yl)-3-[(2-methoxyphenyl)amino]acrylonitrile | C17H14N4O

(2E)-2-(1H-Benzimidazol-2-yl)-3-[(2-methoxyphenyl)amino]acrylonitrile

  • Molecular FormulaC17H14N4O
  • Average mass290.319 Da
  • Monoisotopic mass290.116760 Da
  • ChemSpider ID2070537

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1H-Benzimidazol-2-yl)-3-[(2-methoxyphenyl)amino]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[(2-methoxyphenyl)amino]acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-[(2-méthoxyphényl)amino]acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[[(2-methoxyphenyl)amino]methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-[(2-methoxyphenyl)amino]prop-2-enenitrile
(2E)-2-(1H-benzimidazol-2-yl)-3-[(2-methoxyphenyl)amino]prop-2-enenitrile
(2E)-2-benzimidazol-2-yl-3-[(2-methoxyphenyl)amino]prop-2-enenitrile
(E)-2-(1H-benzimidazol-2-yl)-3-(2-methoxyanilino)prop-2-enenitrile
469875-45-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.5±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 112.26
ACD/KOC (pH 5.5): 978.87
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.02
ACD/KOC (pH 7.4): 1133.70
Polar Surface Area: 74 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 220.7±3.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  146.4
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8145
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1803
 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):  2.63E-007 Pa (1.97E-009 mm Hg)
  Log Koa (Koawin est  ): 14.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9171 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1385
      Log Koc:  3.141 

 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 = 0.846 (BCF = 7.016)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.393E+011  hours   (1.414E+010 days)
    Half-Life from Model Lake : 3.702E+012  hours   (1.542E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.98e-005       3.17         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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