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ChemSpider 2D Image | 3-{[(4-Nitrophenoxy)acetyl]amino}-N-(1,3-thiazol-2-yl)benzamide | C18H14N4O5S

3-{[(4-Nitrophenoxy)acetyl]amino}-N-(1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID1483441

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

3-{[(4-Nitrophenoxy)acetyl]amino}-N-(1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-{[(4-Nitrophenoxy)acetyl]amino}-N-(1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
3-{[2-(4-Nitrophénoxy)acétyl]amino}-N-(1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[[2-(4-nitrophenoxy)acetyl]amino]-N-2-thiazolyl- [ACD/Index Name]
3-[[2-(4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
3-[2-(4-Nitro-phenoxy)-acetylamino]-N-thiazol-2-yl-benzamide
3-{[(4-nitrophenoxy)acetyl]amino}-N-1,3-thiazol-2-ylbenzamide
384795-74-8 [RN]
AC1LYVTM
AGN-PC-0KAFPN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02318813 [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: 1.720
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.50
    ACD/KOC (pH 5.5): 1079.62
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 43.70
    ACD/KOC (pH 7.4): 385.12
    Polar Surface Area: 154 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 74.1±3.0 dyne/cm
    Molar Volume: 264.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.98  (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):  2.857
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.092E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -17.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.207
      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)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2640
 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  ): 20.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  3.95E+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 =  21.1094 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.080 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    :  5531
      Log Koc:  3.743 

 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 = 1.689 (BCF = 48.91)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.118E+015  hours   (2.549E+014 days)
    Half-Life from Model Lake : 6.675E+016  hours   (2.781E+015 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       9.73e-007       12.2         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

    Click to predict properties on the Chemicalize site


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