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ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-1H-isoindole-1,3(2H)-dione | C15H9N3O2

2-(1H-Benzimidazol-2-yl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H9N3O2
  • Average mass263.251 Da
  • Monoisotopic mass263.069489 Da
  • ChemSpider ID2036481

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(1H-benzimidazol-2-yl)- [ACD/Index Name]
2-(1H-Benzimidazol-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1H-1,3-Benzodiazol-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(1H-benzimidazol-2-yl)isoindole-1,3-dione
27111-40-6 [RN]
AC1MBRWR
AGN-PC-0KKKLW
AKOS004910117
More...

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

ZINC03852419 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 569.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.4±25.4 °C
Index of Refraction: 1.782
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 14.42
ACD/KOC (pH 5.5): 206.25
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.68
ACD/KOC (pH 7.4): 324.35
Polar Surface Area: 66 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 172.4±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  569.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.3253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0053
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7492 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  278.5
      Log Koc:  2.445 

 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 = 0.692 (BCF = 4.926)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+008  hours   (1.106E+007 days)
    Half-Life from Model Lake : 2.895E+009  hours   (1.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0616          1.28         1000       
   Water     32.6            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 850 hr

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