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Search term: MF = 'C_{18}H_{18}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide | C18H18N2O2S2

2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC18H18N2O2S2
  • Average mass358.478 Da
  • Monoisotopic mass358.080963 Da
  • ChemSpider ID1153357

More details:

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

2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(6-Éthoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-ethoxy-2-benzothiazolyl)thio]-N-(3-methylphenyl)- [ACD/Index Name]
2-(6-Ethoxy-benzothiazol-2-ylsulfanyl)-N-m-tolyl-acetamide
2-[(6-ethoxy-1,3-benzothiazol-2-yl)thio]-N-(3-methylphenyl)acetamide
330950-89-5 [RN]
MFCD01438218

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

BIM-0009242.P001 [DBID]
CBMicro_008992 [DBID]
ZINC01230395 [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: 1.669
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 881.43
    ACD/KOC (pH 5.5): 4464.38
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 881.45
    ACD/KOC (pH 7.4): 4464.50
    Polar Surface Area: 105 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 272.4±5.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  0.635
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.873E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -14.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9736
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2198  (months      )
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6212
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 19.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  3.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2096 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.792E+004
      Log Koc:  4.579 

 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 = 2.851 (BCF = 709)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+013  hours   (5.832E+011 days)
    Half-Life from Model Lake : 1.527E+014  hours   (6.362E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       3.76e-007       2.94         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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