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Search term: MF = 'C_{22}H_{20}N_{4}O_{4}S'
ChemSpider 2D Image | 1-[6-(1,3-Benzodioxol-5-yl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone | C22H20N4O4S

1-[6-(1,3-Benzodioxol-5-yl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

  • Molecular FormulaC22H20N4O4S
  • Average mass436.484 Da
  • Monoisotopic mass436.120514 Da
  • ChemSpider ID4921796

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

1-[6-(1,3-Benzodioxol-5-yl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[6-(1,3-Benzodioxol-5-yl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone [ACD/IUPAC Name]
1-[6-(1,3-Benzodioxol-5-yl)-3-(éthylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazépin-7(6H)-yl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[6-(1,3-benzodioxol-5-yl)-3-(ethylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
1-(6-Benzo[1,3]dioxol-5-yl-3-ethylsulfanyl-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-7-yl)-propan-1-one
1-[6-(1,3-benzodioxol-5-yl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
1-[6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
442643-31-4 [RN]
6-(1,3-benzodioxol-5-yl)-3-(ethylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
6-(1,3-benzodioxol-5-yl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl ethyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15642016 [DBID]
EU-0079847 [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: 734.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 397.7±35.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 115.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.41
    ACD/KOC (pH 5.5): 2245.16
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.45
    ACD/KOC (pH 7.4): 2245.43
    Polar Surface Area: 112 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 80.2±5.0 dyne/cm
    Molar Volume: 298.6±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-010 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):  0.5073
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.837 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 :   6.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.174E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5340
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8540  (months      )
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2936
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 15.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  394 
   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 = 395.8318 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.456 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.139999 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.366 Hrs
   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    :  54.09
      Log Koc:  1.733 

 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 = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+010  hours   (7.484E+008 days)
    Half-Life from Model Lake : 1.959E+011  hours   (8.165E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00272         0.44         1000       
   Water     10              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.26            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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