ChemSpider 2D Image | BI6015 | C15H13N3O4S

BI6015

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID2518919

More details:






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

1H-Benzimidazole, 2-methyl-1-[(2-methyl-5-nitrophenyl)sulfonyl]- [ACD/Index Name]
2-Methyl-1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Methyl-1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-benzimidazole [ACD/IUPAC Name]
2-Méthyl-1-[(2-méthyl-5-nitrophényl)sulfonyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
93987-29-2 [RN]
bi-6015
BI6015
[93987-29-2]
2-?METHYL-?1-?[(2-?METHYL-?5-?NITROPHENYL)SULFONYL]-?1H-?BENZIMIDAZOLE
2-methyl-1-((2-methyl-5-nitrophenyl)sulfonyl)-1H-benzo[d]imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1940
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1940
      no pictogram Axon Medchem 1940
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1940
      Warning Axon Medchem 1940
    • Bio Activity:

      Cell Biology Tocris Bioscience 4641
      Hepatocyte nuclear factor 4? (HNF4?) antagonist Tocris Bioscience 4641
      Hepatocyte nuclear factor 4? (HNF4?) antagonist. Represses expression of known HNF4? target genes. Decreases HNF4? DNA binding. Exhibits cytotoxic activity in a range of tumor cell lines, including hu man hepatocellular carcinoma. Tocris Bioscience 4641
      Hepatocyte nuclear factor 4? (HNF4?) antagonist. Represses expression of known HNF4? target genes. Decreases HNF4? DNA binding. Exhibits cytotoxic activity in a range of tumor cell lines, including human hepatocellular carcinoma. Tocris Bioscience 4641
      Hepatocyte nuclear factor 4alpha (HNF4alpha) antagonist Tocris Bioscience 4641
      Hepatocyte nuclear factor 4alpha (HNF4alpha) antagonist. Represses expression of known HNF4alpha target genes. Decreases HNF4alpha DNA binding. Exhibits cytotoxic activity in a range of tumor cell lines, including human hepatocellular carcinoma. Tocris Bioscience 4641
      Other Transcription Factors Tocris Bioscience 4641
      Signal Transduction Tocris Bioscience 4641
      Transcription Factors Tocris Bioscience 4641

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 570.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.9±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.56
ACD/KOC (pH 5.5): 889.56
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.56
ACD/KOC (pH 7.4): 889.58
Polar Surface Area: 106 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 228.0±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  3.618
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3941
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1476  (months      )
   Biowin4 (Primary Survey Model) :   3.1242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3208
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7895
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  34.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3895 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7578
      Log Koc:  3.880 

 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 = 1.965 (BCF = 92.23)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+009  hours   (8.864E+007 days)
    Half-Life from Model Lake : 2.321E+010  hours   (9.669E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00119         2.72         1000       
   Water     9.36            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.728           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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