ChemSpider 2D Image | N-(2-Methylphenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide | C14H13N3O3S

N-(2-Methylphenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide

  • Molecular FormulaC14H13N3O3S
  • Average mass303.336 Da
  • Monoisotopic mass303.067749 Da
  • ChemSpider ID2410514

More details:

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

1H-Benzimidazole-5-sulfonamide, 2,3-dihydro-N-(2-methylphenyl)-2-oxo- [ACD/Index Name]
N-(2-Methylphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide [French] [ACD/IUPAC Name]
2-Oxo-2,3-dihydro-1H-benzoimidazole-5-sulfonic acid o-tolylamide
2-oxo-N-(o-tolyl)-2,3-dihydro-1H-benzo[d]imidazole-5-sulfonamide
5-{[(2-methylphenyl)amino]sulfonyl}-3-hydrobenzimidazol-2-one
778622-81-4 [RN]
N-(2-methylphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

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

BAS 09618023 [DBID]
ZINC04147799 [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: 1.661
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.82
ACD/KOC (pH 5.5): 495.08
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.35
ACD/KOC (pH 7.4): 489.42
Polar Surface Area: 96 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 212.5±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  1107
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6056.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.797E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -11.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.3270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0974
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 12.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.3146 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  710.6
      Log Koc:  2.852 

 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 = 0.224 (BCF = 1.677)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+010  hours   (4.257E+008 days)
    Half-Life from Model Lake : 1.115E+011  hours   (4.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.39e-005       1.12         1000       
   Water     38.1            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement