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Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | 1-[3-(Allylsulfanyl)-6-(2-chlorophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone | C22H19ClN4O2S

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

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID4924773

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

1-[3-(Allylsulfanyl)-6-(2-chlorophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone [ACD/IUPAC Name]
1-[3-(Allylsulfanyl)-6-(2-chlorophényl)[1,2,4]triazino[5,6-d][3,1]benzoxazépin-7(6H)-yl]-1-propanone [French] [ACD/IUPAC Name]
1-[3-(Allylsulfanyl)-6-(2-chlorphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-[6-(2-chlorophenyl)-3-(2-propen-1-ylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
1-[(6S)-6-(2-chlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
1-[3-Allylsulfanyl-6-(2-chloro-phenyl)-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-7-yl]-propan-1-one
1-[6-(2-chlorophenyl)-3-(prop-2-en-1-ylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
1-[6-(2-chlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
3-(allylsulfanyl)-6-(2-chlorophenyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
666819-18-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/41492490 [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: 692.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.6±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 118.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5990.89
    ACD/KOC (pH 5.5): 17600.19
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5991.03
    ACD/KOC (pH 7.4): 17600.61
    Polar Surface Area: 94 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 72.7±5.0 dyne/cm
    Molar Volume: 312.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.009773
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.4255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9103  (months      )
   Biowin4 (Primary Survey Model) :   3.3317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0919
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9346
 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):  3.93E-009 Pa (2.95E-011 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  763 
       Octanol/air (Koa) model:  470 
   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 = 101.4756 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  1.982E+005
      Log Koc:  5.297 

 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 = 3.035 (BCF = 1085)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+009  hours   (5.647E+007 days)
    Half-Life from Model Lake : 1.479E+010  hours   (6.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.037           2.28         1000       
   Water     9.04            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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