ChemSpider 2D Image | 2-[(1-Butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide | C20H23N5O6S2

2-[(1-Butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

  • Molecular FormulaC20H23N5O6S2
  • Average mass493.556 Da
  • Monoisotopic mass493.108978 Da
  • ChemSpider ID2521583

More details:

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

2-[(1-Butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[(1-Butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-méthoxy-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(aminosulfonyl)-1-butyl-1H-benzimidazol-2-yl]thio]-N-(2-methoxy-4-nitrophenyl)- [ACD/Index 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: 1.682
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.58
ACD/KOC (pH 5.5): 1105.84
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.35
ACD/KOC (pH 7.4): 1103.85
Polar Surface Area: 196 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 327.9±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-019  (Modified Grain method)
    Subcooled liquid VP: 2.18E-015 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):  0.7292
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -19.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.5683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1249  (months      )
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3741
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7133
 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):  2.91E-013 Pa (2.18E-015 mm Hg)
  Log Koa (Koawin est  ): 22.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+007 
       Octanol/air (Koa) model:  9.25E+009 
   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 =  26.8290 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.784 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    :  1.614E+004
      Log Koc:  4.208 

 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 = 1.683 (BCF = 48.24)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+018  hours   (6.626E+016 days)
    Half-Life from Model Lake : 1.735E+019  hours   (7.228E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       4.92e-006       9.57         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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