ChemSpider 2D Image | 1,5-diamino-4-(1H-benzo[d]imidazol-2-yl)-1H-pyrrol-3(2H)-one | C11H11N5O

1,5-diamino-4-(1H-benzo[d]imidazol-2-yl)-1H-pyrrol-3(2H)-one

  • Molecular FormulaC11H11N5O
  • Average mass229.238 Da
  • Monoisotopic mass229.096359 Da
  • ChemSpider ID4169144

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

1,5-Diamino-4-(1H-benzimidazol-2-yl)-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
1,5-Diamino-4-(1H-benzimidazol-2-yl)-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
1,5-Diamino-4-(1H-benzimidazol-2-yl)-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
1,5-diamino-4-(1H-benzo[d]imidazol-2-yl)-1H-pyrrol-3(2H)-one
1,5-Diamino-4-(1H-benzoimidazol-2-yl)-1,2-dihydro-pyrrol-3-one
3H-Pyrrol-3-one, 1,5-diamino-4-(1H-benzimidazol-2-yl)-1,2-dihydro- [ACD/Index Name]
885457-79-4 [RN]
1,5-diamino-4-(1H-1,3-benzodiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one
1,5-diamino-4-(1H-benzimidazol-2-yl)-2H-pyrrol-3-one
AC1NLSD4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03885536 [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: 463.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.8±31.5 °C
    Index of Refraction: 1.788
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: -1.12
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.31
    ACD/LogD (pH 7.4): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.73
    Polar Surface Area: 101 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 92.9±3.0 dyne/cm
    Molar Volume: 150.5±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) =  -1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.7E-008 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):  1e+006
       log Kow used: -1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.95  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7991
   Biowin2 (Non-Linear Model)     :   0.6012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1197
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 12.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6550 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.6
      Log Koc:  2.379 

 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: -1.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+013  hours   (5.217E+011 days)
    Half-Life from Model Lake : 1.366E+014  hours   (5.691E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.4e-008        2.25         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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