ChemSpider 2D Image | N-(2-Cyano-3,5-dimethylphenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide | C20H22N4O3S

N-(2-Cyano-3,5-dimethylphenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID1051586

More details:






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

1H-Benzimidazole-5-sulfonamide, N-(2-cyano-3,5-dimethylphenyl)-1,3-diethyl-2,3-dihydro-2-oxo- [ACD/Index Name]
N-(2-Cyan-3,5-dimethylphenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-(2-Cyano-3,5-dimethylphenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [ACD/IUPAC Name]
N-(2-Cyano-3,5-diméthylphényl)-1,3-diéthyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [French] [ACD/IUPAC Name]
6-{[(1,3-diethyl-2-oxo(3-hydrobenzimidazol-5-yl))sulfonyl]amino}-2,4-dimethylbenzenecarbonitrile
669701-65-9 [RN]
MFCD03854757
N-(2-cyano-3,5-dimethylphenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
N-(2-cyano-3,5-dimethylphenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide

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

MLS000531535 [DBID]
SMR000136513 [DBID]
ZINC01062158 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 595.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 106.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 299.50
    ACD/KOC (pH 5.5): 2059.01
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 222.55
    ACD/KOC (pH 7.4): 1530.03
    Polar Surface Area: 102 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 290.1±5.0 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) =  3.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  572.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  246.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
        Subcooled liquid VP: 3.74E-010 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):  2.851
           log Kow used: 3.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.1155 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.04E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.703E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.25  (KowWin est)
      Log Kaw used:  -12.432  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.682
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9742
       Biowin2 (Non-Linear Model)     :   0.9588
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0865  (months      )
       Biowin4 (Primary Survey Model) :   3.0706  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1841
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4261
     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):  4.99E-008 Pa (3.74E-010 mm Hg)
      Log Koa (Koawin est  ): 15.682
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  60.2 
           Octanol/air (Koa) model:  1.18E+003 
       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 = 227.4848 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.564 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    :  4183
          Log Koc:  3.622 
    
     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 = 1.802 (BCF = 63.45)
           log Kow used: 3.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.293E+011  hours   (5.387E+009 days)
        Half-Life from Model Lake :  1.41E+012  hours   (5.877E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.47  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.33  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       0.000174        1.08         1000       
       Water     9.8             1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  0.45            1.3e+004     0          
         Persistence Time: 2.76e+003 hr
    
    
    
    
                        

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