ChemSpider 2D Image | 4-Methoxy-3-nitro-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide | C18H14N4O5S

4-Methoxy-3-nitro-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID1478674

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

4-Methoxy-3-nitro-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-3-nitro-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthoxy-3-nitro-N-[4-(1,3-thiazol-2-ylcarbamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-3-nitro-N-[4-[(2-thiazolylamino)carbonyl]phenyl]- [ACD/Index Name]
381707-47-7 [RN]
4-Methoxy-3-nitro-N-[4-(thiazol-2-ylcarbamoyl)-phenyl]-benzamide
4-methoxy-3-nitro-N-{4-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}benzamide
AC1LYIQ9
AGN-PC-0KACWI
CHEMBL1580703
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000572615 [DBID]
SMR000194114 [DBID]
ZINC02307893 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.41
    ACD/KOC (pH 5.5): 1144.80
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 65.46
    ACD/KOC (pH 7.4): 565.93
    Polar Surface Area: 154 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 265.7±3.0 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) =  3.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  660.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  287.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.23E-015  (Modified Grain method)
        Subcooled liquid VP: 1.83E-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):  3.138
           log Kow used: 3.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.48875 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.29E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.725E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.06  (KowWin est)
      Log Kaw used:  -17.526  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.586
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8050
       Biowin2 (Non-Linear Model)     :   0.9223
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9826  (months      )
       Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1378
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2742
     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):  2.44E-010 Pa (1.83E-012 mm Hg)
      Log Koa (Koawin est  ): 20.586
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.23E+004 
           Octanol/air (Koa) model:  9.46E+007 
       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 =  23.5135 E-12 cm3/molecule-sec
          Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.459 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    :  2166
          Log Koc:  3.336 
    
     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 = 1.653 (BCF = 44.94)
           log Kow used: 3.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.603E+016  hours   (6.679E+014 days)
        Half-Life from Model Lake : 1.749E+017  hours   (7.287E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.23  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.11  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       3.74e-007       10.9         1000       
       Water     10.4            1.44e+003    1000       
       Soil      89.3            2.88e+003    1000       
       Sediment  0.302           1.3e+004     0          
         Persistence Time: 2.71e+003 hr
    
    
    
    
                        

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