ChemSpider 2D Image | 1-(4-Bromophenyl)-3-(2-methyl-1H-benzimidazol-1-yl)-2,5-pyrrolidinedione | C18H14BrN3O2

1-(4-Bromophenyl)-3-(2-methyl-1H-benzimidazol-1-yl)-2,5-pyrrolidinedione

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID2359007

More details:






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

1-(4-Bromophenyl)-3-(2-methyl-1H-benzimidazol-1-yl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Bromophényl)-3-(2-méthyl-1H-benzimidazol-1-yl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Bromo-phenyl)-3-(2-methyl-benzoimidazol-1-yl)-pyrrolidine-2,5-dione
1-(4-Bromphenyl)-3-(2-methyl-1H-benzimidazol-1-yl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-bromophenyl)-3-(2-methyl-1H-benzimidazol-1-yl)- [ACD/Index Name]
1-(4-bromophenyl)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)pyrrolidine-2,5-dione

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

BAS 00393558 [DBID]
BIM-0016947.P001 [DBID]
CBMicro_016958 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 669.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.6±30.1 °C
Index of Refraction: 1.722
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 17.50
ACD/KOC (pH 5.5): 248.42
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.38
ACD/KOC (pH 7.4): 331.81
Polar Surface Area: 55 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 240.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  8.773
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -9.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5090
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1392  (months      )
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1248
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3797
 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):  3.65E-009 Pa (2.74E-011 mm Hg)
  Log Koa (Koawin est  ): 12.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  821 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0564 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2540
      Log Koc:  3.405 

 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 = 1.681 (BCF = 47.92)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+008  hours   (7.852E+006 days)
    Half-Life from Model Lake : 2.056E+009  hours   (8.566E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0617          2.49         1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

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