ChemSpider 2D Image | 3-[5-(Diethylsulfamoyl)-1-propyl-1H-benzimidazol-2-yl]propanoic acid | C17H25N3O4S

3-[5-(Diethylsulfamoyl)-1-propyl-1H-benzimidazol-2-yl]propanoic acid

  • Molecular FormulaC17H25N3O4S
  • Average mass367.463 Da
  • Monoisotopic mass367.156586 Da
  • ChemSpider ID3091953

More details:

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

1H-Benzimidazole-2-propanoic acid, 5-[(diethylamino)sulfonyl]-1-propyl- [ACD/Index Name]
3-[5-(diethylsulfamoyl)-1-propyl-1H-1,3-benzodiazol-2-yl]propanoic acid
3-[5-(Diethylsulfamoyl)-1-propyl-1H-benzimidazol-2-yl]propanoic acid [ACD/IUPAC Name]
3-[5-(Diethylsulfamoyl)-1-propyl-1H-benzimidazol-2-yl]propansäure [German] [ACD/IUPAC Name]
3-{5-[(diethylamino)sulfonyl]-1-propyl-1H-benzimidazol-2-yl}propanoic acid
785792-30-5 [RN]
Acide 3-[5-(diéthylsulfamoyl)-1-propyl-1H-benzimidazol-2-yl]propanoïque [French] [ACD/IUPAC Name]
3-(5-[(DIETHYLAMINO)SULFONYL]-1-PROPYL-1H-BENZIMIDAZOL-2-YL)PROPANOIC ACID
3-[5-(diethylsulfamoyl)-1-propyl-1,3-benzodiazol-2-yl]propanoic acid
MFCD06350982 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.5±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.7±31.8 °C
Index of Refraction: 1.594
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.95
ACD/KOC (pH 5.5): 33.81
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 287.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  27.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7000
   Biowin2 (Non-Linear Model)     :   0.2711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0174
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5060
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 14.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  73.8 
   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 =  36.0939 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1139
      Log Koc:  3.057 

 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: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+010  hours   (4.676E+008 days)
    Half-Life from Model Lake : 1.224E+011  hours   (5.102E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00327         7.11         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.351           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement