ChemSpider 2D Image | 1H-pyrrolo[1,2-a][3,1]benzimidazolium, 4-(2-carboxyethyl)-2,3-dihydro- | C13H15N2O2

1H-pyrrolo[1,2-a][3,1]benzimidazolium, 4-(2-carboxyethyl)-2,3-dihydro-

  • Molecular FormulaC13H15N2O2
  • Average mass231.270 Da
  • Monoisotopic mass231.112808 Da
  • ChemSpider ID1241450

  • Charge - Charge

More details:

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

1H-pyrrolo[1,2-a][3,1]benzimidazolium, 4-(2-carboxyethyl)-2,3-dihydro-
4-(2-Carboxyethyl)-1,2,3,4-tetrahydropyrrolo[1,2-a][3,1]benzimidazol-9-ium [ACD/IUPAC Name]
4-(2-Carboxyethyl)-1,2,3,4-tetrahydropyrrolo[1,2-a][3,1]benzimidazol-9-ium [German] [ACD/IUPAC Name]
4-(2-Carboxyéthyl)-1,2,3,4-tétrahydropyrrolo[1,2-a][3,1]benzimidazol-9-ium [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][3,1]benzimidazol-9-ium, 4-(2-carboxyethyl)-1,2,3,4-tetrahydro- [ACD/Index Name]
4-(2-carboxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzimidazol-4-ium

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

A3653/0154950 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  206.2
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.277E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7653
   Biowin2 (Non-Linear Model)     :   0.7229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3313
 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):  0.000123 Pa (9.22E-007 mm Hg)
  Log Koa (Koawin est  ): 10.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.00566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3598 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.8
      Log Koc:  2.305 

 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: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.382E+005  hours   (3.492E+004 days)
    Half-Life from Model Lake : 9.144E+006  hours   (3.81E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0349          2.72         1000       
   Water     18              360          1000       
   Soil      81.7            720          1000       
   Sediment  0.3             3.24e+003    0          
     Persistence Time: 712 hr

Click to predict properties on the Chemicalize site


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