ChemSpider 2D Image | MFCD00409801 | C16H10N4O2

MFCD00409801

  • Molecular FormulaC16H10N4O2
  • Average mass290.276 Da
  • Monoisotopic mass290.080383 Da
  • ChemSpider ID4449020

  • 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-nitrophenyl)-2-propenenitrile
(2E)-2-(1H-Benzimidazol-2-yl)-3-(2-nitrophenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-(2-nitrophenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-(2-nitrophényl)acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, α-[(2-nitrophenyl)methylene]-, (αE)- [ACD/Index Name]
MFCD00409801
(2E)-2-(1H-benzimidazol-2-yl)-3-(2-nitrophenyl)prop-2-enenitrile
131263-08-6 [RN]
1H-Benzimidazol-2-acetonitrile, α((2-nitrophenyl)methylene)-
1H-Benzimidazol-2-acetonitrile,α([2-nitrophenyl]methylene)-
More...

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

A1329/0060114 [DBID]
BAS 00143281 [DBID]
ZINC04457790 [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: 556.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.761
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 269.77
ACD/KOC (pH 5.5): 1874.98
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.94
ACD/KOC (pH 7.4): 2008.28
Polar Surface Area: 98 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 203.4±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-020  (Modified Grain method)
    Subcooled liquid VP: 3.19E-017 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):  3025
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.415 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 :   2.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -21.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9159
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0201
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4386
 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):  4.25E-015 Pa (3.19E-017 mm Hg)
  Log Koa (Koawin est  ): 21.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+008 
       Octanol/air (Koa) model:  8.45E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1415 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6934
      Log Koc:  3.841 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.874E+019  hours   (2.031E+018 days)
    Half-Life from Model Lake : 5.318E+020  hours   (2.216E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.92e-005       4.29         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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