ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenoxy)ethyl]acetamide | C17H15ClN2O2S2

2-(1,3-Benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenoxy)ethyl]acetamide

  • Molecular FormulaC17H15ClN2O2S2
  • Average mass378.896 Da
  • Monoisotopic mass378.026337 Da
  • ChemSpider ID538518

More details:

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

2-(1,3-Benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenoxy)ethyl]acetamide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophénoxy)éthyl]acétamide [French] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorphenoxy)ethyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-benzothiazolylthio)-N-[2-(4-chlorophenoxy)ethyl]- [ACD/Index Name]
2-(1,3-benzothiazol-2-ylthio)-N-[2-(4-chlorophenoxy)ethyl]acetamide
2-(Benzothiazol-2-ylsulfanyl)-N-[2-(4-chloro-phenoxy)-ethyl]-acetamide
2-benzothiazol-2-ylthio-N-[2-(4-chlorophenoxy)ethyl]acetamide
442870-26-0 [RN]
AC1LDJKE
AGN-PC-0JTWR9
More...

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

AG-205/40775573 [DBID]
BAS 04850564 [DBID]
ChemDiv1_018151 [DBID]
MLS000325185 [DBID]
SMR000163378 [DBID]
ZINC02190596 [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: 1.685
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.06
ACD/KOC (pH 5.5): 5238.54
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1102.06
ACD/KOC (pH 7.4): 5238.56
Polar Surface Area: 105 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 268.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-012  (Modified Grain method)
    Subcooled liquid VP: 8.36E-010 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):  1.373
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -15.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.6347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0429  (months      )
   Biowin4 (Primary Survey Model) :   3.4183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1270
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6415
 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):  1.11E-007 Pa (8.36E-010 mm Hg)
  Log Koa (Koawin est  ): 19.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  4.55E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7824 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 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    :  1.853E+005
      Log Koc:  5.268 

 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 = 2.436 (BCF = 273)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.353E+013  hours   (3.064E+012 days)
    Half-Life from Model Lake : 8.021E+014  hours   (3.342E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.22e-007       3.1          1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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