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ChemSpider 2D Image | N-(5-{[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide | C19H12F3N5O2S3

N-(5-{[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide

  • Molecular FormulaC19H12F3N5O2S3
  • Average mass495.521 Da
  • Monoisotopic mass495.010529 Da
  • ChemSpider ID3386345

More details:

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

Benzamide, N-[5-[[2-(2-benzothiazolylamino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)- [ACD/Index Name]
N-(5-{[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-(5-{[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-(5-{[2-(1,3-Benzothiazol-2-ylamino)-2-oxoéthyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
389072-69-9 [RN]
MFCD02088536
N-(5-((2-(benzo[d]thiazol-2-ylamino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
N-[5-({[(1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
N-[5-[2-(1,3-BENZOTHIAZOL-2-YLAMINO)-2-OXOETHYL]SULFANYL-1,3,4-THIADIAZOL-2-YL]-2-(TRIFLUOROMETHYL)BENZAMIDE

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1586.91
    ACD/KOC (pH 5.5): 6791.04
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1118.77
    ACD/KOC (pH 7.4): 4787.67
    Polar Surface Area: 179 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 80.5±5.0 dyne/cm
    Molar Volume: 304.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-018  (Modified Grain method)
    Subcooled liquid VP: 1.11E-014 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):  0.2601
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -19.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4115
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3415
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0371
 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):  1.48E-012 Pa (1.11E-014 mm Hg)
  Log Koa (Koawin est  ): 23.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+006 
       Octanol/air (Koa) model:  8.34E+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 =  51.0086 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 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    :  1.002E+005
      Log Koc:  5.001 

 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 = 2.427 (BCF = 267.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+018  hours   (6.574E+016 days)
    Half-Life from Model Lake : 1.721E+019  hours   (7.172E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       2.99e-007       5.03         1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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