ChemSpider 2D Image | MFCD01184159 | C16H13N3OS2

MFCD01184159

  • Molecular FormulaC16H13N3OS2
  • Average mass327.424 Da
  • Monoisotopic mass327.049988 Da
  • ChemSpider ID1281735

More details:

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

1,2,4-Triazolo[3,4-b]benzothiazole, 3-[(2-phenoxyethyl)thio]- [ACD/Index Name]
3-[(2-Phenoxyethyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazol [German] [ACD/IUPAC Name]
3-[(2-Phenoxyethyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole [ACD/IUPAC Name]
3-[(2-Phénoxyéthyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole [French] [ACD/IUPAC Name]
MFCD01184159
PHENYL 2-((1,2,4)TRIAZOLO(3,4-B)(1,3)BENZOTHIAZOL-3-YLTHIO)ETHYL ETHER
(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)ethoxy)benzene
1-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
1-(2-phenoxyethylthio)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
3-((2-phenoxyethyl)thio)benzo[4,5]thiazolo[2,3-c][1,2,4]triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12887943 [DBID]
ChemDiv3_009316 [DBID]
MLS000057022 [DBID]
SMR000060279 [DBID]
ZINC01788067 [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: 1.736
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1373.60
    ACD/KOC (pH 5.5): 6133.00
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1373.65
    ACD/KOC (pH 7.4): 6133.25
    Polar Surface Area: 93 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 231.9±7.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-007 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):  0.1124
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1061
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4254
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 16.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  6.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0905 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.088E+005
      Log Koc:  5.784 

 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 = 2.696 (BCF = 496.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.307E+010  hours   (1.794E+009 days)
    Half-Life from Model Lake : 4.698E+011  hours   (1.958E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.25e-006       4.07         1000       
   Water     10.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.24            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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