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Search term: MF = 'C_{21}H_{23}N_{3}O_{3}S_{2}'
ChemSpider 2D Image | [2-(Ethylsulfanyl)-1H-benzimidazol-1-yl][4-(1-piperidinylsulfonyl)phenyl]methanone | C21H23N3O3S2

[2-(Ethylsulfanyl)-1H-benzimidazol-1-yl][4-(1-piperidinylsulfonyl)phenyl]methanone

  • Molecular FormulaC21H23N3O3S2
  • Average mass429.556 Da
  • Monoisotopic mass429.118073 Da
  • ChemSpider ID1260406

More details:

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

[2-(Ethylsulfanyl)-1H-benzimidazol-1-yl][4-(1-piperidinylsulfonyl)phenyl]methanon [German] [ACD/IUPAC Name]
[2-(Ethylsulfanyl)-1H-benzimidazol-1-yl][4-(1-piperidinylsulfonyl)phenyl]methanone [ACD/IUPAC Name]
[2-(Éthylsulfanyl)-1H-benzimidazol-1-yl][4-(1-pipéridinylsulfonyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(ethylthio)-1H-benzimidazol-1-yl][4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
(2-(ethylthio)-1H-benzo[d]imidazol-1-yl)(4-(piperidin-1-ylsulfonyl)phenyl)methanone
(2-ethylsulfanylbenzimidazol-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
[2-(ethylsulfanyl)-1H-benzimidazol-1-yl][4-(piperidin-1-ylsulfonyl)phenyl]methanone
112632-96-9 [RN]
2-(ethylsulfanyl)-1-[4-(piperidine-1-sulfonyl)benzoyl]-1H-1,3-benzodiazole
2-(ethylthio)-1-[4-(1-piperidinylsulfonyl)benzoyl]-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000577028 [DBID]
SMR000198108 [DBID]
ZINC01469871 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 641.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.6±34.3 °C
    Index of Refraction: 1.678
    Molar Refractivity: 118.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 519.15
    ACD/KOC (pH 5.5): 3056.27
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 519.22
    ACD/KOC (pH 7.4): 3056.70
    Polar Surface Area: 106 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 313.9±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.01292
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.749E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5430
   Biowin2 (Non-Linear Model)     :   0.0435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2499  (months      )
   Biowin4 (Primary Survey Model) :   3.2280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3516
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5810
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  863 
   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 = 233.4397 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  5.81E+004
      Log Koc:  4.764 

 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 = 3.032 (BCF = 1078)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+009  hours   (1.026E+008 days)
    Half-Life from Model Lake : 2.685E+010  hours   (1.119E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0221          1.1          1000       
   Water     9.55            1.44e+003    1000       
   Soil      69.5            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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