ChemSpider 2D Image | N-(6-Acetamido-1,3-benzothiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide | C19H19N3O3S

N-(6-Acetamido-1,3-benzothiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide

  • Molecular FormulaC19H19N3O3S
  • Average mass369.438 Da
  • Monoisotopic mass369.114716 Da
  • ChemSpider ID932134

More details:

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

Acetamide, N-[6-(acetylamino)-2-benzothiazolyl]-2-(2,3-dimethylphenoxy)- [ACD/Index Name]
N-(6-Acetamido-1,3-benzothiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(6-Acetamido-1,3-benzothiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-(6-Acétamido-1,3-benzothiazol-2-yl)-2-(2,3-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
797779-87-4 [RN]
AC1LLZ3V
AGN-PC-0K0FAM
AKOS000431887
JZWYISSLOCPJGR-UHFFFAOYSA-N
MCULE-4092758422
More...

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

BAS 08894290 [DBID]
ZINC00814053 [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: 1.695
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 132.10
    ACD/KOC (pH 5.5): 1147.37
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.49
    ACD/KOC (pH 7.4): 1115.98
    Polar Surface Area: 109 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 273.4±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  1.976
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.913E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2332
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0665  (months      )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4914
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  1.89E+006 
   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 =  96.7831 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 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    :  9.144E+004
      Log Koc:  4.961 

 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 = 2.346 (BCF = 221.8)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.881E+013  hours   (1.617E+012 days)
    Half-Life from Model Lake : 4.233E+014  hours   (1.764E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.57e-005       2.65         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement