ChemSpider 2D Image | 4-Acetamido-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide | C19H18ClN3O4S

4-Acetamido-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID4991064

More details:

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

4-Acetamido-5-chlor-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Acetamido-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide [ACD/IUPAC Name]
4-Acétamido-5-chloro-N-(6-éthoxy-1,3-benzothiazol-2-yl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(acetylamino)-5-chloro-N-(6-ethoxy-2-benzothiazolyl)-2-methoxy- [ACD/Index Name]
4-(acetylamino)-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
4-Acetylamino-5-chloro-N-(6-ethoxy-benzothiazol-2-yl)-2-methoxy-benzamide
878689-72-6 [RN]
MFCD07067205
N-{2-chloro-4-[N-(6-ethoxybenzothiazol-2-yl)carbamoyl]-5-methoxyphenyl}acetamide

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

ASN 11141232 [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: 1.687
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 571.31
    ACD/KOC (pH 5.5): 3272.24
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 536.03
    ACD/KOC (pH 7.4): 3070.19
    Polar Surface Area: 118 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 294.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  2.523
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.263E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -16.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0493
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8400  (months      )
   Biowin4 (Primary Survey Model) :   3.6417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0358
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 20.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  3.34E+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 =  83.0129 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 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    :  4752
      Log Koc:  3.677 

 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 = 1.969 (BCF = 93.17)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+015  hours   (9.432E+013 days)
    Half-Life from Model Lake : 2.469E+016  hours   (1.029E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       2.1e-006        3.09         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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