ChemSpider 2D Image | N-{2-[2-(2-Thienyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide | C18H16N4O4S3

N-{2-[2-(2-Thienyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

  • Molecular FormulaC18H16N4O4S3
  • Average mass448.539 Da
  • Monoisotopic mass448.033356 Da
  • ChemSpider ID21078334

More details:

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

1,4-Benzodioxin-6-sulfonamide, 2,3-dihydro-N-[2-[2-(2-thienyl)thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]- [ACD/Index Name]
N-{2-[2-(2-Thienyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl}-2,3-dihydro-1,4-benzodioxin-6-sulfonamid [German] [ACD/IUPAC Name]
N-{2-[2-(2-Thienyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide [ACD/IUPAC Name]
N-{2-[2-(2-Thiényl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]éthyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide [French] [ACD/IUPAC Name]
946357-32-0 [RN]
N-(2-(2-(thiophen-2-yl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
N-{2-[2-(thiophen-2-yl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

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: 1.800
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 322.66
ACD/KOC (pH 5.5): 2174.15
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.81
ACD/KOC (pH 7.4): 2175.13
Polar Surface Area: 160 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 266.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-015  (Modified Grain method)
    Subcooled liquid VP: 2.16E-012 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):  1.769
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.074E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -15.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8525
   Biowin2 (Non-Linear Model)     :   0.8473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.2863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1883
 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):  2.88E-010 Pa (2.16E-012 mm Hg)
  Log Koa (Koawin est  ): 19.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  2.79E+006 
   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 =  59.9496 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 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    :  6.453E+005
      Log Koc:  5.810 

 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 = 1.946 (BCF = 88.31)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.091E+014  hours   (8.713E+012 days)
    Half-Life from Model Lake : 2.281E+015  hours   (9.505E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.46e-005       4.28         1000       
   Water     9.32            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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