ChemSpider 2D Image | 1,1'-(3-Methyl-6-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5,7-diyl)diethanone | C15H14N4O2S

1,1'-(3-Methyl-6-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5,7-diyl)diethanone

  • Molecular FormulaC15H14N4O2S
  • Average mass314.362 Da
  • Monoisotopic mass314.083740 Da
  • ChemSpider ID4456377

More details:

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

1,1'-(3-Methyl-6-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5,7-diyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(3-Methyl-6-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5,7-diyl)diethanone [ACD/IUPAC Name]
1,1'-(3-Méthyl-6-phényl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5,7-diyl)diéthanone [French] [ACD/IUPAC Name]
1-Ethanone, 1-(5-acetyl-3-methyl-6-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-
Ethanone, 1,1'-(3-methyl-6-phenyl-5H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine-5,7-diyl)bis- [ACD/Index Name]
1-(5-acetyl-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)ethanone
1-(7-Acetyl-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl)-ethanone
5,7-diacetyl-3-methyl-6-phenyl-1,2,4-triazolo[3,4-b]1,3,4-thiadiazine

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

A3755/0159187 [DBID]
ZINC04717307 [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: 608.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.59
ACD/KOC (pH 5.5): 119.27
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 119.27
Polar Surface Area: 93 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 226.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  3261
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5496.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.6149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0220
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3457
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6732 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+004
      Log Koc:  4.025 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.932E+013  hours   (2.472E+012 days)
    Half-Life from Model Lake : 6.471E+014  hours   (2.696E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.88e-009       2.24         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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