ChemSpider 2D Image | 2-[(3-tert-Butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide | C17H18ClN5O2S2

2-[(3-tert-Butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

  • Molecular FormulaC17H18ClN5O2S2
  • Average mass423.940 Da
  • Monoisotopic mass423.059052 Da
  • ChemSpider ID12279312

More details:

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

2-[(3-tert-Butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
Acetamide, N-(3-chloro-2-methylphenyl)-2-[[3-(1,1-dimethylethyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]thio]- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-2-{[3-(2-methyl-2-propanyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-2-{[3-(2-methyl-2-propanyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-2-{[3-(2-méthyl-2-propanyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
2-[3-(tert-butyl)-4-oxo(1,3,4-thiadiazolino[2,3-c]1,2,4-triazin-7-ylthio)]-N-(3-chloro-2-methylphenyl)acetamide

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: 1.708
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.68
ACD/KOC (pH 5.5): 1497.86
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.68
ACD/KOC (pH 7.4): 1497.86
Polar Surface Area: 137 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 285.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  0.9393
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -13.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7145  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2319
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3391
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 17.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  1.17E+005 
   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 =  26.2090 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.897 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    :  6.812E+004
      Log Koc:  4.833 

 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 = 2.333 (BCF = 215.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+012  hours   (1.129E+011 days)
    Half-Life from Model Lake : 2.955E+013  hours   (1.231E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       8.72e-005       9.79         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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