(2Z)-4-(2-Methyl-1H-benzimidazol-1-yl)-4-oxo-2-butenoic acid

Molecular FormulaC₁₂H₁₀N₂O₃
Average mass230.219 Da
Monoisotopic mass230.069138 Da
ChemSpider ID11878212

- Double-bond stereo

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Names and Synonyms

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

(2Z)-4-(2-Methyl-1H-benzimidazol-1-yl)-4-oxo-2-butenoic acid [ACD/IUPAC Name]

(2Z)-4-(2-Methyl-1H-benzimidazol-1-yl)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]

(2Z)-4-(2-Methyl-1H-benzimidazol-1-yl)-4-oxobut-2-enoic acid

2-Butenoic acid, 4-(2-methyl-1H-benzimidazol-1-yl)-4-oxo-, (2Z)- [ACD/Index Name]

Acide (2Z)-4-(2-méthyl-1H-benzimidazol-1-yl)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]

(Z)-4-(2-methyl-1H-benzo[d]imidazol-1-yl)-4-oxobut-2-enoic acid

(Z)-4-(2-methylbenzimidazol-1-yl)-4-oxobut-2-enoic acid

402944-74-5 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	476.8±47.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	78.0±3.0 kJ/mol
Flash Point:	242.2±29.3 °C
Index of Refraction:	1.627
Molar Refractivity:	62.1±0.5 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.62
ACD/LogD (pH 5.5):	-1.51
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.14
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	72 Å²
Polarizability:	24.6±0.5 10^-24cm³
Surface Tension:	52.3±7.0 dyne/cm
Molar Volume:	175.3±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-009  (Modified Grain method)
    Subcooled liquid VP: 5.1E-007 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):  1.069e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13049 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -10.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7653
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1223
 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):  6.8E-005 Pa (5.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5465 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.4775 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.252 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.23
      Log Koc:  1.010 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+009  hours   (8.244E+007 days)
    Half-Life from Model Lake : 2.158E+010  hours   (8.993E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.21e-005       2.51         1000       
   Water     34.7            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

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(2Z)-4-(2-Methyl-1H-benzimidazol-1-yl)-4-oxo-2-butenoic acid

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