ChemSpider 2D Image | N-Benzyl-6-chloro-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide | C16H16ClN3O3S

N-Benzyl-6-chloro-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID4466851

More details:

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

1H-Benzimidazole-5-sulfonamide, 6-chloro-2,3-dihydro-1,3-dimethyl-2-oxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-6-chlor-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-Benzyl-6-chloro-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [ACD/IUPAC Name]
N-Benzyl-6-chloro-1,3-diméthyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [French] [ACD/IUPAC Name]
5-chloro-1,3-dimethyl-6-{[benzylamino]sulfonyl}-3-hydrobenzimidazol-2-one
MFCD07800431
N-benzyl-6-chloro-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
N-benzyl-6-chloro-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

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

A4116/0175473 [DBID]
ZINC04788337 [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: 549.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.3±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 93.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.18
    ACD/KOC (pH 5.5): 549.15
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.18
    ACD/KOC (pH 7.4): 549.11
    Polar Surface Area: 78 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 260.4±3.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  26.89
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5191
   Biowin2 (Non-Linear Model)     :   0.0830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2061  (months      )
   Biowin4 (Primary Survey Model) :   3.1595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3674
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1825
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 12.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6233 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4624
      Log Koc:  3.665 

 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 = 1.343 (BCF = 22.05)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.137E+008  hours   (2.14E+007 days)
    Half-Life from Model Lake : 5.604E+009  hours   (2.335E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0013          16.4         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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