ChemSpider 2D Image | N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy-3-(1-piperidinylcarbonyl)benzenesulfonamide | C22H26N4O5S

N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy-3-(1-piperidinylcarbonyl)benzenesulfonamide

  • Molecular FormulaC22H26N4O5S
  • Average mass458.531 Da
  • Monoisotopic mass458.162384 Da
  • ChemSpider ID5000532

More details:

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

Benzenesulfonamide, N-(2,3-dihydro-1,3-dimethyl-2-oxo-1H-benzimidazol-5-yl)-4-methoxy-3-(1-piperidinylcarbonyl)- [ACD/Index Name]
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy-3-(1-piperidinylcarbonyl)benzenesulfonamide [ACD/IUPAC Name]
N-(1,3-Diméthyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-méthoxy-3-(1-pipéridinylcarbonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy-3-(1-piperidinylcarbonyl)benzolsulfonamid [German] [ACD/IUPAC Name]
879050-08-5 [RN]
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy-3-(piperidin-1-ylcarbonyl)benzenesulfonamide
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-4-methoxy-3-(piperidine-1-carbonyl)-benzenesulfonamide
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide

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

ASN 14579423 [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: 670.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.5±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 119.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.58
    ACD/KOC (pH 5.5): 344.25
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.52
    ACD/KOC (pH 7.4): 315.39
    Polar Surface Area: 108 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 335.3±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 8.32E-012 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):  223.8
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -17.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8713
   Biowin2 (Non-Linear Model)     :   0.8080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0735  (months      )
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1871
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8994
 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):  1.11E-009 Pa (8.32E-012 mm Hg)
  Log Koa (Koawin est  ): 18.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+003 
       Octanol/air (Koa) model:  1.82E+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 = 147.7713 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  9261
      Log Koc:  3.967 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.785E+016  hours   (1.994E+015 days)
    Half-Life from Model Lake :  5.22E+017  hours   (2.175E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.92e-008       1.64         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement