ChemSpider 2D Image | N-(4-{[3-(1H-Benzimidazol-2-yl)phenyl]sulfamoyl}phenyl)acetamide | C21H18N4O3S

N-(4-{[3-(1H-Benzimidazol-2-yl)phenyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID943834

More details:

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

Acetamide, N-[4-[[[3-(1H-benzimidazol-2-yl)phenyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[3-(1H-1,3-benzodiazol-2-yl)phenyl]sulfamoyl}phenyl)acetamide
N-(4-{[3-(1H-Benzimidazol-2-yl)phenyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[3-(1H-Benzimidazol-2-yl)phenyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[3-(1H-Benzimidazol-2-yl)phényl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
312595-62-3 [RN]
N-(4-{[(3-benzimidazol-2-ylphenyl)amino]sulfonyl}phenyl)acetamide
N-[4-({[3-(1H-benzimidazol-2-yl)phenyl]amino}sulfonyl)phenyl]acetamide
N-[4-[[3-(1H-benzimidazol-2-yl)phenyl]sulfamoyl]phenyl]acetamide
N-{4-[3-(1H-Benzoimidazol-2-yl)-phenylsulfamoyl]-phenyl}-acetamide

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

BAS 00844166 [DBID]
BIM-0032109.P001 [DBID]
CBMicro_032058 [DBID]
MixCom6_001722 [DBID]
ZINC00839413 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.714
    Molar Refractivity: 110.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 61.13
    ACD/KOC (pH 5.5): 621.86
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 62.12
    ACD/KOC (pH 7.4): 631.99
    Polar Surface Area: 112 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 74.8±3.0 dyne/cm
    Molar Volume: 282.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-018  (Modified Grain method)
    Subcooled liquid VP: 1.46E-014 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):  3.195
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -16.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.4821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2467  (months      )
   Biowin4 (Primary Survey Model) :   3.4667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2714
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9565
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 19.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  1.19E+007 
   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 = 139.4044 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 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    :  3.656E+004
      Log Koc:  4.563 

 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 = 1.952 (BCF = 89.58)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.492E+014  hours   (3.538E+013 days)
    Half-Life from Model Lake : 9.264E+015  hours   (3.86E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00107         1.84         1000       
   Water     9.42            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.697           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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