ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide | C16H17N3O2S

N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID682038

More details:






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

Benzenesulfonamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
(2-benzimidazol-2-ylethyl)[(4-methylphenyl)sulfonyl]amine
64988-35-8 [RN]
c16h17n3o2s
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-benzenesulfonamide

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

BAS 00347829 [DBID]
EU-0078977 [DBID]
ZINC00273085 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 30.57
ACD/KOC (pH 5.5): 312.83
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 72.86
ACD/KOC (pH 7.4): 745.62
Polar Surface Area: 83 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 239.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-012  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  38.65
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.175E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.4217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1252
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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):  1.32E-007 Pa (9.9E-010 mm Hg)
  Log Koa (Koawin est  ): 12.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  0.532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5117 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.74E+004
      Log Koc:  4.240 

 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 = 1.474 (BCF = 29.82)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+008  hours   (5.807E+006 days)
    Half-Life from Model Lake : 1.521E+009  hours   (6.335E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0451          2.5          1000       
   Water     16.3            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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