ChemSpider 2D Image | 2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide | C16H20N2O3S2

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

  • Molecular FormulaC16H20N2O3S2
  • Average mass352.472 Da
  • Monoisotopic mass352.091522 Da
  • ChemSpider ID3786656

More details:

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

2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-[(6-Éthoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-ethoxy-2-benzothiazolyl)thio]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(6-Ethoxy-benzothiazol-2-ylsulfanyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
2-[(6-ethoxy-1,3-benzothiazol-2-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide
351498-39-0 [RN]

    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: 1.632
    Molar Refractivity: 95.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.36
    ACD/KOC (pH 5.5): 550.67
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.36
    ACD/KOC (pH 7.4): 550.68
    Polar Surface Area: 114 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 266.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-011  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  24.81
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -16.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5744
   Biowin2 (Non-Linear Model)     :   0.3808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2318
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4195
 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):  5.19E-007 Pa (3.89E-009 mm Hg)
  Log Koa (Koawin est  ): 19.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78 
       Octanol/air (Koa) model:  8.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2903 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5727
      Log Koc:  3.758 

 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 = 1.448 (BCF = 28.07)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+015  hours   (1.055E+014 days)
    Half-Life from Model Lake : 2.763E+016  hours   (1.151E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.18e-009       3.05         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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