ChemSpider 2D Image | 2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide | C18H18N2O5S

2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

  • Molecular FormulaC18H18N2O5S
  • Average mass374.411 Da
  • Monoisotopic mass374.093628 Da
  • ChemSpider ID856807

More details:

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

1,2-Benzisothiazole-2(3H)-acetamide, N-[2-(4-methoxyphenyl)ethyl]-3-oxo-, 1,1-dioxide [ACD/Index Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)éthyl]-2-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)acétamide [French] [ACD/IUPAC Name]
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(4-methoxyphenethyl)acetamide
503284-78-4 [RN]
N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
N-[2-(4-Methoxy-phenyl)-ethyl]-2-(1,1,3-trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-yl)-acetamide
N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/42097380 [DBID]
BAS 06739534 [DBID]
MLS000049186 [DBID]
MLS000115119 [DBID]
SMR000074907 [DBID]
ZINC00640096 [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: 1.614
    Molar Refractivity: 95.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.93
    ACD/KOC (pH 5.5): 109.00
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.93
    ACD/KOC (pH 7.4): 109.00
    Polar Surface Area: 101 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 273.9±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  24.41
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.704 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9660
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1846  (months      )
   Biowin4 (Primary Survey Model) :   3.5216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0294
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4666
 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):  6.63E-009 Pa (4.97E-011 mm Hg)
  Log Koa (Koawin est  ): 12.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  453 
       Octanol/air (Koa) model:  0.853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6394 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 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    :  2691
      Log Koc:  3.430 

 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 = 0.387 (BCF = 2.435)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.259E+009  hours   (2.608E+008 days)
    Half-Life from Model Lake : 6.828E+010  hours   (2.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0425          4.53         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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