ChemSpider 2D Image | (4-{[(6-Nitro-1H-benzimidazol-2-yl)sulfanyl]methyl}-1,3-thiazol-2-yl)acetonitrile | C13H9N5O2S2

(4-{[(6-Nitro-1H-benzimidazol-2-yl)sulfanyl]methyl}-1,3-thiazol-2-yl)acetonitrile

  • Molecular FormulaC13H9N5O2S2
  • Average mass331.373 Da
  • Monoisotopic mass331.019775 Da
  • ChemSpider ID1284125

More details:

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

(4-{[(6-Nitro-1H-benzimidazol-2-yl)sulfanyl]methyl}-1,3-thiazol-2-yl)acetonitril [German] [ACD/IUPAC Name]
(4-{[(6-Nitro-1H-benzimidazol-2-yl)sulfanyl]methyl}-1,3-thiazol-2-yl)acetonitrile [ACD/IUPAC Name]
(4-{[(6-Nitro-1H-benzimidazol-2-yl)sulfanyl]méthyl}-1,3-thiazol-2-yl)acétonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, 4-[[(6-nitro-1H-benzimidazol-2-yl)thio]methyl]- [ACD/Index Name]
2-[4-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile
2-{4-[(5-nitrobenzimidazol-2-ylthio)methyl]-1,3-thiazol-2-yl}ethanenitrile
c13h9n5o2s2

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

ZINC04135738 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 637.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±34.3 °C
Index of Refraction: 1.750
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.69
ACD/KOC (pH 5.5): 601.80
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 49.94
ACD/KOC (pH 7.4): 559.75
Polar Surface Area: 165 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 100.5±5.0 dyne/cm
Molar Volume: 207.5±5.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-013  (Modified Grain method)
    Subcooled liquid VP: 7.71E-011 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):  13.94
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.467 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-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.673E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5922
   Biowin2 (Non-Linear Model)     :   0.6113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2171  (months      )
   Biowin4 (Primary Survey Model) :   3.1975  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4651
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2256
 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):  1.03E-008 Pa (7.71E-011 mm Hg)
  Log Koa (Koawin est  ): 18.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  292 
       Octanol/air (Koa) model:  1.6E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0074 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9298
      Log Koc:  3.968 

 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 = 1.203 (BCF = 15.97)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.587E+014  hours   (3.995E+013 days)
    Half-Life from Model Lake : 1.046E+016  hours   (4.358E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.32e-007       15.1         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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