ChemSpider 2D Image | 2-METHYL-1H-PYRAZOLO(1,5-A)BENZIMIDAZOLE-6-SULFONIC ACID | C10H9N3O3S

2-METHYL-1H-PYRAZOLO(1,5-A)BENZIMIDAZOLE-6-SULFONIC ACID

  • Molecular FormulaC10H9N3O3S
  • Average mass251.262 Da
  • Monoisotopic mass251.036469 Da
  • ChemSpider ID3641229

More details:

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

1H-Pyrazolo[1,5-a]benzimidazole-6-sulfonic acid, 2-methyl- [ACD/Index Name]
2-METHYL-1H-PYRAZOLO(1,5-A)BENZIMIDAZOLE-6-SULFONIC ACID
2-Methyl-1H-pyrazolo[1,5-a]benzimidazol-6-sulfonsäure [German] [ACD/IUPAC Name]
2-Methyl-1H-pyrazolo[1,5-a]benzimidazole-6-sulfonic acid [ACD/IUPAC Name]
439092-52-1 [RN]
Acide 2-méthyl-1H-pyrazolo[1,5-a]benzimidazole-6-sulfonique [French] [ACD/IUPAC Name]
MFCD03037786 [MDL number]
2-Methyl-1H-benzo[4,5]imidazo[1,2-b]pyrazole-6-sulfonic acid
2-Methyl-3H-3,3a,8-triaza-cyclopenta[a]indene-6-sulfonic acid
SALOR-INT L210714-1EA

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.791
    Molar Refractivity: 61.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): -2.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 76.6±7.0 dyne/cm
    Molar Volume: 145.0±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-011  (Modified Grain method)
    Subcooled liquid VP: 4.32E-009 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):  8623
       log Kow used: -0.79 (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:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -13.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.2697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2942
 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):  5.76E-007 Pa (4.32E-009 mm Hg)
  Log Koa (Koawin est  ): 12.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1445 E-12 cm3/molecule-sec
      Half-Life =     3.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+012  hours   (6.475E+010 days)
    Half-Life from Model Lake : 1.695E+013  hours   (7.064E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.2e-006        81.6         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


    Advertisement