ChemSpider 2D Image | 4-Ethoxy-N-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-3-nitrobenzamide | C20H18N4O5S2

4-Ethoxy-N-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-3-nitrobenzamide

  • Molecular FormulaC20H18N4O5S2
  • Average mass458.511 Da
  • Monoisotopic mass458.071869 Da
  • ChemSpider ID1716649

More details:

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

4-Ethoxy-N-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-{[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-3-nitrobenzamide [ACD/IUPAC Name]
4-Éthoxy-N-{[4-(4-méthoxyphényl)-1,3-thiazol-2-yl]carbamothioyl}-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-ethoxy-N-[[[4-(4-methoxyphenyl)-2-thiazolyl]amino]thioxomethyl]-3-nitro- [ACD/Index Name]
1-(4-Ethoxy-3-nitro-benzoyl)-3-[4-(4-methoxy-phenyl)-thiazol-2-yl]-thiourea
433973-36-5 [RN]
4-ethoxy-N-({[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino}carbonothioyl)-3-nitrobenzamide
4-ethoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide

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

ZINC03000142 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 121.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 443.35
    ACD/KOC (pH 5.5): 2626.27
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 43.82
    ACD/KOC (pH 7.4): 259.56
    Polar Surface Area: 179 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 323.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-016  (Modified Grain method)
    Subcooled liquid VP: 7.74E-013 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):  0.05156
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.092E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -17.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9083
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7917  (months      )
   Biowin4 (Primary Survey Model) :   3.6429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0798
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0543
 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):  1.03E-010 Pa (7.74E-013 mm Hg)
  Log Koa (Koawin est  ): 22.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  5.37E+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 =  34.3000 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.742 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    :  3579
      Log Koc:  3.554 

 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 = 2.922 (BCF = 835.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+016  hours   (9.328E+014 days)
    Half-Life from Model Lake : 2.442E+017  hours   (1.018E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       5.96e-007       7.48         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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