ChemSpider 2D Image | 2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenothiazin-10-yl-ethanone | C17H14N4OS2

2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenothiazin-10-yl-ethanone

  • Molecular FormulaC17H14N4OS2
  • Average mass354.449 Da
  • Monoisotopic mass354.060913 Da
  • ChemSpider ID944595

More details:

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

2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanon [German] [ACD/IUPAC Name]
2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone [ACD/IUPAC Name]
2-[(4-Méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phénothiazin-10-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-1-(10H-phenothiazin-10-yl)- [ACD/Index Name]
10-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
2-(4-methyl(1,2,4-triazol-3-ylthio))-1-phenothiazin-10-ylethan-1-one
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone

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

AG-690/12248036 [DBID]
BAS 00861834 [DBID]
BIM-0029199.P001 [DBID]
CBMicro_029282 [DBID]
ChemDiv1_005361 [DBID]
EU-0040078 [DBID]
ZINC00841625 [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: 647.6±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.4±32.3 °C
    Index of Refraction: 1.747
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.43
    ACD/KOC (pH 5.5): 1839.58
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.46
    ACD/KOC (pH 7.4): 1839.80
    Polar Surface Area: 102 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 61.6±7.0 dyne/cm
    Molar Volume: 248.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  3.291
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.6608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0919
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6442
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4960 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.888E+005
      Log Koc:  5.276 

 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 = 1.228 (BCF = 16.89)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+011  hours   (4.253E+009 days)
    Half-Life from Model Lake : 1.113E+012  hours   (4.639E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.03e-005       11.9         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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