ChemSpider 2D Image | 3-(1-Ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)propanoic acid | C12H15N3O4S

3-(1-Ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)propanoic acid

  • Molecular FormulaC12H15N3O4S
  • Average mass297.330 Da
  • Monoisotopic mass297.078339 Da
  • ChemSpider ID4143050

More details:

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

1H-Benzimidazole-2-propanoic acid, 5-(aminosulfonyl)-1-ethyl- [ACD/Index Name]
3-(1-ethyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
3-(1-Ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(1-Ethyl-5-sulfamoyl-1H-benzimidazol-2-yl)propansäure [German] [ACD/IUPAC Name]
3-[5-(aminosulfonyl)-1-ethyl-1H-benzimidazol-2-yl]propanoic acid
847782-00-7 [RN]
Acide 3-(1-éthyl-5-sulfamoyl-1H-benzimidazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
3-(1-ethyl-5-sulfamoyl-1,3-benzodiazol-2-yl)propanoic acid
MFCD06655247 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 614.8±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.6±33.2 °C
Index of Refraction: 1.671
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 195.1±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-011  (Modified Grain method)
    Subcooled liquid VP: 3.32E-009 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):  4947
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4185.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -12.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7334
   Biowin2 (Non-Linear Model)     :   0.5017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8319  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5872
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 13.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  5.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0233 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.33
      Log Koc:  1.965 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+011  hours   (4.742E+009 days)
    Half-Life from Model Lake : 1.242E+012  hours   (5.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.11e-005       15.1         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

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