ChemSpider 2D Image | N-(6-Ethoxy-1,3-benzothiazol-2-yl)-4-(4-morpholinylsulfonyl)benzamide | C20H21N3O5S2

N-(6-Ethoxy-1,3-benzothiazol-2-yl)-4-(4-morpholinylsulfonyl)benzamide

  • Molecular FormulaC20H21N3O5S2
  • Average mass447.528 Da
  • Monoisotopic mass447.092255 Da
  • ChemSpider ID1744695

More details:

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

Benzamide, N-(6-ethoxy-2-benzothiazolyl)-4-(4-morpholinylsulfonyl)- [ACD/Index Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-4-(4-morpholinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-4-(4-morpholinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(6-Éthoxy-1,3-benzothiazol-2-yl)-4-(4-morpholinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-4-(morpholin-4-ylsulfonyl)benzamide
325724-85-4 [RN]
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(morpholine-4-sulfonyl)benzamide
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
N-(6-ethoxybenzo[d]thiazol-2-yl)-4-(morpholinosulfonyl)benzamide

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

MLS000084732 [DBID]
SMR000019078 [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: 1.661
    Molar Refractivity: 115.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 191.04
    ACD/KOC (pH 5.5): 1493.77
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 176.77
    ACD/KOC (pH 7.4): 1382.24
    Polar Surface Area: 134 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 312.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  5.517
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -18.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5292
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0892  (months      )
   Biowin4 (Primary Survey Model) :   3.4749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1097
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0127
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 21.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  2.59E+008 
   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 = 120.8334 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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    :  1.15E+004
      Log Koc:  4.061 

 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 = 1.506 (BCF = 32.09)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.201E+016  hours   (3E+015 days)
    Half-Life from Model Lake : 7.856E+017  hours   (3.273E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       9.29e-008       2.12         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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