ChemSpider 2D Image | BIPM | C17H11N3O2

BIPM

  • Molecular FormulaC17H11N3O2
  • Average mass289.288 Da
  • Monoisotopic mass289.085114 Da
  • ChemSpider ID105361

More details:

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

1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
1-[4-(1H-Benzimidazol-2-yl)phenyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-[4-(1H-Benzimidazol-2-yl)phenyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-[4-(1H-Benzimidazol-2-yl)phényl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-[4-(1H-benzimidazol-2-yl)phenyl]- [ACD/Index Name]
248-173-3 [EINECS]
27030-97-3 [RN]
BIPM
MFCD00042767
N-(4-(2-benzimidazolyl)phenyl)maleimide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

464U78G56E [DBID]
755407 [DBID]
12266_FLUKA [DBID]
UNII:464U78G56E [DBID]
UNII-464U78G56E [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±52.0 °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: 290.3±30.7 °C
Index of Refraction: 1.742
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.60
ACD/KOC (pH 5.5): 97.34
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.75
ACD/KOC (pH 7.4): 121.60
Polar Surface Area: 66 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 201.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-011 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):  344.2
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6098
   Biowin2 (Non-Linear Model)     :   0.2499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0081
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 13.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  2.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6670 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  910.4
      Log Koc:  2.959 

 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 = 0.756 (BCF = 5.698)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.858E+009  hours   (2.441E+008 days)
    Half-Life from Model Lake :  6.39E+010  hours   (2.663E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.101           3.41         1000       
   Water     28.9            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 1e+003 hr

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