ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide | C14H16N2OS2

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

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID661067

More details:

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

2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamid [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N-cyclopentylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-benzothiazolylthio)-N-cyclopentyl- [ACD/Index Name]
2-(1,3-benzothiazol-2-ylthio)-N-cyclopentylacetamide
2-(1,3-benzothiazol-2-ylthio)-N-cyclopentyl-acetamide
2-benzothiazol-2-ylthio-N-cyclopentylacetamide
313067-68-4 [RN]
AC1LFLRN
AGN-PC-0JVYO5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/06495039 [DBID]
ZINC00210823 [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: 1.663
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.98
    ACD/KOC (pH 5.5): 1183.83
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.98
    ACD/KOC (pH 7.4): 1183.84
    Polar Surface Area: 96 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 222.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-010  (Modified Grain method)
    Subcooled liquid VP: 7.21E-008 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):  14.66
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -12.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.8246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5281
 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):  9.61E-006 Pa (7.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4120 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8717
      Log Koc:  3.940 

 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 = 1.975 (BCF = 94.49)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+011  hours   (8.377E+009 days)
    Half-Life from Model Lake : 2.193E+012  hours   (9.138E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       6.52e-007       3.81         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.787           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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