ChemSpider 2D Image | Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate | C18H14N4O3S2

Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate

  • Molecular FormulaC18H14N4O3S2
  • Average mass398.459 Da
  • Monoisotopic mass398.050720 Da
  • ChemSpider ID3575460

More details:

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

2-{[2-(1H-Benzimidazol-2-ylsulfanyl)acétyl]amino}-1,3-benzothiazole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Benzothiazolecarboxylic acid, 2-[[2-(1H-benzimidazol-2-ylthio)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazol-6-carboxylat [German] [ACD/IUPAC Name]
2-[2-(1H-Benzoimidazol-2-ylsulfanyl)-acetylamino]-benzothiazole-6-carboxylic acid methyl ester
AG205
methyl 2-(2-benzimidazol-2-ylthioacetylamino)benzothiazole-6-carboxylate
METHYL 2-[[2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ACETYL]AMINO]-1,3-BENZOTHIAZOLE-6-CARBOXYLATE
ZINC03868806

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

ChemDiv1_017637 [DBID]
ZINC03667196 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 241.34
ACD/KOC (pH 5.5): 1727.29
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 224.93
ACD/KOC (pH 7.4): 1609.83
Polar Surface Area: 151 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 88.1±5.0 dyne/cm
Molar Volume: 259.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 1.48E-013 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):  0.3003
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.833 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -19.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9422
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2815
 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):  1.97E-011 Pa (1.48E-013 mm Hg)
  Log Koa (Koawin est  ): 23.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+005 
       Octanol/air (Koa) model:  3.85E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6815 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.263E+004
      Log Koc:  4.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.922 (BCF = 83.58)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+018  hours   (1.214E+017 days)
    Half-Life from Model Lake : 3.179E+019  hours   (1.325E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       4.25e-008       1.25         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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