ChemSpider 2D Image | 2-(2-Methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide | C23H20N2O3S

2-(2-Methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID872704

More details:

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

2-(2-Methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Méthoxyphénoxy)-N-[4-(6-méthyl-1,3-benzothiazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-methoxyphenoxy)-N-[4-(6-methyl-2-benzothiazolyl)phenyl]- [ACD/Index Name]
2-(2-methoxyphenoxy)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)acetamide
2-(2-methoxyphenoxy)-N-[4-(6-methylbenzothiazol-2-yl)phenyl]acetamide
2-(2-Methoxy-phenoxy)-N-[4-(6-methyl-benzothiazol-2-yl)-phenyl]-acetamide
447427-58-9 [RN]
AC1LK1E8
AGN-PC-0JZBRS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12754571 [DBID]
BAS 03837042 [DBID]
ZINC00670501 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2176.57
    ACD/KOC (pH 5.5): 8526.36
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2176.74
    ACD/KOC (pH 7.4): 8527.04
    Polar Surface Area: 89 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 313.3±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-014  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.1953
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -14.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0836
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0600  (months      )
   Biowin4 (Primary Survey Model) :   3.5553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8508
 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):  3.39E-009 Pa (2.54E-011 mm Hg)
  Log Koa (Koawin est  ): 19.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  886 
       Octanol/air (Koa) model:  6.92E+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 =  46.6606 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.751 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    :  1.803E+005
      Log Koc:  5.256 

 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 = 3.058 (BCF = 1142)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+013  hours   (7.456E+011 days)
    Half-Life from Model Lake : 1.952E+014  hours   (8.134E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.73e-005       5.5          1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


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