ChemSpider 2D Image | 6-nitro-3-phenyl-1H-benzimidazole-2-thione | C13H9N3O2S

6-nitro-3-phenyl-1H-benzimidazole-2-thione

  • Molecular FormulaC13H9N3O2S
  • Average mass271.294 Da
  • Monoisotopic mass271.041534 Da
  • ChemSpider ID3088557

More details:

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

2H-Benzimidazole-2-thione, 1,3-dihydro-5-nitro-1-phenyl- [ACD/Index Name]
5-Nitro-1-phenyl-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-Nitro-1-phenyl-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-Nitro-1-phényl-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
6-nitro-3-phenyl-1H-benzimidazole-2-thione
5-nitro-1-phenyl-1H-1,3-benzodiazole-2-thiol
733031-20-4 [RN]
cid_3863654
MFCD04635930 [MDL number]

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

ZINC03336148 [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: 429.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±29.3 °C
Index of Refraction: 1.776
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.62
ACD/KOC (pH 5.5): 1319.83
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.83
ACD/KOC (pH 7.4): 1313.31
Polar Surface Area: 93 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 178.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  7.769
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6516
   Biowin2 (Non-Linear Model)     :   0.7573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0902
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4911
 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-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5630 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.8
      Log Koc:  2.988 

 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 = 1.982 (BCF = 95.84)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+005  hours   (9070 days)
    Half-Life from Model Lake : 2.375E+006  hours   (9.896E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0443          1.45         1000       
   Water     16.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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