ChemSpider 2D Image | 5-Chloro-N-[7-(methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2-thiophenecarboxamide | C14H8ClN3OS4

5-Chloro-N-[7-(methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2-thiophenecarboxamide

  • Molecular FormulaC14H8ClN3OS4
  • Average mass397.946 Da
  • Monoisotopic mass396.923859 Da
  • ChemSpider ID4167153

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-[7-(methylthio)benzo[1,2-d:4,3-d']bisthiazol-2-yl]- [ACD/Index Name]
5-Chlor-N-[7-(methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-[7-(methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-[7-(méthylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
477503-38-1 [RN]
5-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)thiophene-2-carboxamide
5-chloro-N-(7-(methylthio)benzo[1,2-d:4,3-d']bis(thiazole)-2-yl)thiophene-2-carboxamide
5-chloro-N-[11-(methylsulfanyl)-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]thiophene-2-carboxamide

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

EU-0072918 [DBID]
MLS000530040 [DBID]
SMR000127074 [DBID]
ZINC04134752 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.819
    Molar Refractivity: 102.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1160.54
    ACD/KOC (pH 5.5): 5435.90
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1152.19
    ACD/KOC (pH 7.4): 5396.81
    Polar Surface Area: 165 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 94.5±5.0 dyne/cm
    Molar Volume: 235.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.01454
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.368E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -15.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.1213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3127
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5515
 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):  4.25E-008 Pa (3.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.5 
       Octanol/air (Koa) model:  2.38E+007 
   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 =  56.5121 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  3.057E+004
      Log Koc:  4.485 

 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 = 3.105 (BCF = 1274)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.316E+013  hours   (2.215E+012 days)
    Half-Life from Model Lake : 5.799E+014  hours   (2.416E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.06e-007       3.37         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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