ChemSpider 2D Image | DD8780000 | C12H12N4

DD8780000

  • Molecular FormulaC12H12N4
  • Average mass212.251 Da
  • Monoisotopic mass212.106201 Da
  • ChemSpider ID35229

More details:

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

1-Benzimidazolyl-3,5-dimethylpyrazole
1H-Benzimidazole, 2-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1H-1,3-benzodiazole
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1H-benzimidazol [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-pyrazol-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-pyrazol-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
254-882-9 [EINECS]
40341-04-6 [RN]
More...

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

1545W9H5TZ [DBID]
959559 [DBID]
45654_RIEDEL [DBID]
A3806/0161577 [DBID]
BRN 0959559 [DBID]
UNII:1545W9H5TZ [DBID]
UNII-1545W9H5TZ [DBID]
ZINC01433017 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2035 (estimated with error: 83) NIST Spectra mainlib_373130

    • Retention Index (Linear):

      2026 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 40341046; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 443.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.2±29.6 °C
Index of Refraction: 1.697
Molar Refractivity: 62.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.46
ACD/KOC (pH 5.5): 470.89
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.46
ACD/KOC (pH 7.4): 483.14
Polar Surface Area: 47 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 163.4±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  1763
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.7593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3846
 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):  9.13E-005 Pa (6.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.8127 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.303 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641.9
      Log Koc:  2.807 

 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 = 3.165)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+008  hours   (3.202E+007 days)
    Half-Life from Model Lake : 8.383E+009  hours   (3.493E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.25e-005       0.977        1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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