Found 312 results

Search term: MF = 'C_{21}H_{17}F_{3}N_{4}O_{2}S'
ChemSpider 2D Image | 1-[3-(Methylsulfanyl)-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone | C21H17F3N4O2S

1-[3-(Methylsulfanyl)-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

  • Molecular FormulaC21H17F3N4O2S
  • Average mass446.445 Da
  • Monoisotopic mass446.102417 Da
  • ChemSpider ID4922700

More details:

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

1-[3-(Methylsulfanyl)-6-[4-(trifluormethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[3-(Methylsulfanyl)-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone [ACD/IUPAC Name]
1-[3-(Méthylsulfanyl)-6-[4-(trifluorométhyl)phényl][1,2,4]triazino[5,6-d][3,1]benzoxazépin-7(6H)-yl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[3-(methylthio)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
1-[(6S)-3-methylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
1-[3-(methylsulfanyl)-6-[4-(trifluoromethyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
1-[3-Methylsulfanyl-6-(4-trifluoromethyl-phenyl)-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-7-yl]-propan-1-one
1-[3-methylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
3-(methylsulfanyl)-7-propionyl-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
666820-00-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/42058640 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 688.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.3±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 109.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3581.68
    ACD/KOC (pH 5.5): 12178.42
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3582.21
    ACD/KOC (pH 7.4): 12180.22
    Polar Surface Area: 94 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 304.8±5.0 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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  0.01287
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.942E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3645
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3364  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3755
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8526
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 15.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5944 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.935E+004
      Log Koc:  4.287 

 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 = 3.496 (BCF = 3134)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+008  hours   (2.157E+007 days)
    Half-Life from Model Lake : 5.647E+009  hours   (2.353E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0012          1.2          1000       
   Water     2.2             4.32e+003    1000       
   Soil      70.4            8.64e+003    1000       
   Sediment  27.5            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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