ChemSpider 2D Image | N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide | C16H13N3O4S

N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

  • Molecular FormulaC16H13N3O4S
  • Average mass343.357 Da
  • Monoisotopic mass343.062683 Da
  • ChemSpider ID825581

More details:

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

Benzeneacetamide, N-(6-methoxy-2-benzothiazolyl)-4-nitro- [ACD/Index Name]
benzeneacetamide, N-[(2E)-6-methoxy-2(3H)-benzothiazolylidene]-4-nitro-
N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(6-Méthoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
313660-46-7 [RN]
MFCD01534043
N-(6-methoxybenzo[d]thiazol-2-yl)-2-(4-nitrophenyl)acetamide
N-(6-Methoxy-benzothiazol-2-yl)-2-(4-nitro-phenyl)-acetamide
N-[(2E)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]-2-(4-nitrophenyl)acetamide

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

ZINC00551265 [DBID]

    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: 1.714
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.13
    ACD/KOC (pH 5.5): 1664.40
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 220.94
    ACD/KOC (pH 7.4): 1655.50
    Polar Surface Area: 125 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 235.9±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  2.189
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -15.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6758
   Biowin2 (Non-Linear Model)     :   0.7579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0836  (months      )
   Biowin4 (Primary Survey Model) :   3.4580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1728
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6372
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 19.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  3.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5966 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.749E+004
      Log Koc:  4.677 

 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 = 2.097 (BCF = 124.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+014  hours   (5.601E+012 days)
    Half-Life from Model Lake : 1.467E+015  hours   (6.111E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       4.04e-008       6.17         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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