ChemSpider 2D Image | 4-Acetamido-N-[2-amino-5-(2-thienyl)phenyl]benzamide | C19H17N3O2S

4-Acetamido-N-[2-amino-5-(2-thienyl)phenyl]benzamide

  • Molecular FormulaC19H17N3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294069

More details:






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

4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
4-Acetamido-N-[2-amino-5-(2-thienyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Acetamido-N-[2-amino-5-(2-thienyl)phenyl]benzamide [ACD/IUPAC Name]
4-Acétamido-N-[2-amino-5-(2-thiényl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(acetylamino)-N-[2-amino-5-(2-thienyl)phenyl]- [ACD/Index Name]
20Y
4-(Acetylamino)-N-[2-amino-5-(2-thienyl)phenyl]benzamide
4-(ACETYLAMINO)-N-[2-AMINO-5-(2-THIENYL)PHENYL]-BENZAMIDE
4-acetamido-N-(2-amino-5-(thiophen-2-yl)phenyl)benzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-015  (Modified Grain method)
    Subcooled liquid VP: 5.02E-012 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):  25.98
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20787 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7668
   Biowin2 (Non-Linear Model)     :   0.8167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1792  (months      )
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1552
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6114
 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):  6.69E-010 Pa (5.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E+003 
       Octanol/air (Koa) model:  1.08E+005 
   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 =  68.2058 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 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    :  1.694E+004
      Log Koc:  4.229 

 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 = 1.436 (BCF = 27.28)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+013  hours   (1.399E+012 days)
    Half-Life from Model Lake : 3.662E+014  hours   (1.526E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       6.18e-005       3.76         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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