ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopropylacetamide | C12H12N2OS2

2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopropylacetamide

  • Molecular FormulaC12H12N2OS2
  • Average mass264.366 Da
  • Monoisotopic mass264.039093 Da
  • ChemSpider ID596767

More details:

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

2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopropylacetamid [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopropylacetamide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopropylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-benzothiazolylthio)-N-cyclopropyl- [ACD/Index Name]
2-(1,3-benzothiazol-2-ylthio)-N-cyclopropylacetamide
2-(Benzothiazol-2-ylsulfanyl)-N-cyclopropyl-acetamide
2-benzothiazol-2-ylthio-N-cyclopropylacetamide
311799-80-1 [RN]
AC1LEEO6
AGN-PC-0JUWZR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1713/0073054 [DBID]
AG-205/11771219 [DBID]
BAS 03147701 [DBID]
ZINC00051776 [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: 1.698
    Molar Refractivity: 73.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.55
    ACD/KOC (pH 5.5): 421.04
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.55
    ACD/KOC (pH 7.4): 421.04
    Polar Surface Area: 96 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 189.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  146.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  503.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.8750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1865
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2881
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 15.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3903 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2562
      Log Koc:  3.409 

 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 = 1.219 (BCF = 16.56)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+011  hours   (1.407E+010 days)
    Half-Life from Model Lake : 3.683E+012  hours   (1.534E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.09e-007       4.55         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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