ChemSpider 2D Image | 1-{3-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one | C12H14N6OS

1-{3-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC12H14N6OS
  • Average mass290.344 Da
  • Monoisotopic mass290.094971 Da
  • ChemSpider ID1987171

More details:

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

1-{3-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-{3-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{3-[(1-Méthyl-1H-tétrazol-5-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1-[3-[(1-methyl-1H-tetrazol-5-yl)thio]propyl]- [ACD/Index Name]
1-{3-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one
3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1H-benzimidazol-2-one
353256-33-4 [RN]
AC1MAR6M
AGN-PC-0KJMQZ
AI-204/31685061
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.759
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.06
    ACD/KOC (pH 5.5): 155.01
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.06
    ACD/KOC (pH 7.4): 155.01
    Polar Surface Area: 101 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 67.0±7.0 dyne/cm
    Molar Volume: 191.7±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  1108
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -11.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.2471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0299
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4528
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1799 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9692
      Log Koc:  3.986 

 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 = 0.292 (BCF = 1.961)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+010  hours   (4.422E+008 days)
    Half-Life from Model Lake : 1.158E+011  hours   (4.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.36e-005       6.72         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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