ChemSpider 2D Image | N-(Allylcarbamoyl)-2-[(1-ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetamide | C15H19N5O4S2

N-(Allylcarbamoyl)-2-[(1-ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC15H19N5O4S2
  • Average mass397.473 Da
  • Monoisotopic mass397.087830 Da
  • ChemSpider ID10889337

More details:

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

Acetamide, 2-[[5-(aminosulfonyl)-1-ethyl-1H-benzimidazol-2-yl]thio]-N-[(2-propen-1-ylamino)carbonyl]- [ACD/Index Name]
N-(Allylcarbamoyl)-2-[(1-ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(Allylcarbamoyl)-2-[(1-ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(Allylcarbamoyl)-2-[(1-éthyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 89.42
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 89.06
Polar Surface Area: 170 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 266.3±7.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-017  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  263.3
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -17.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5583
   Biowin2 (Non-Linear Model)     :   0.0669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2785
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3276
 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):  4.77E-012 Pa (3.58E-014 mm Hg)
  Log Koa (Koawin est  ): 18.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+005 
       Octanol/air (Koa) model:  1.12E+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 =  54.0098 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  2617
      Log Koc:  3.418 

 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 = 0.275 (BCF = 1.884)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+016  hours   (4.864E+014 days)
    Half-Life from Model Lake : 1.273E+017  hours   (5.306E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.71e-005       3.94         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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