ChemSpider 2D Image | 1-[3-(Methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone | C23H24N4O5S

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

  • Molecular FormulaC23H24N4O5S
  • Average mass468.526 Da
  • Monoisotopic mass468.146729 Da
  • ChemSpider ID4591910

More details:

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

1-[3-(Methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[3-(Methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone [ACD/IUPAC Name]
1-[3-(Méthylsulfanyl)-6-(2,4,5-triméthoxyphényl)[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-(2,4,5-trimethoxyphenyl)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
1-[3-methylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
3-(methylsulfanyl)-7-propionyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-(methylthio)-7-propionyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
430465-45-5 [RN]
AB00113504-01
AC1NUV6F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15263012 [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: 741.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.1±3.0 kJ/mol
    Flash Point: 401.9±35.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 123.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.58
    ACD/KOC (pH 5.5): 2241.18
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.63
    ACD/KOC (pH 7.4): 2241.51
    Polar Surface Area: 121 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 339.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  0.1063
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35969 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 :   5.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5412
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3664
 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):  6.75E-009 Pa (5.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  445 
       Octanol/air (Koa) model:  1.71E+006 
   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 = 306.4799 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.128 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4481
      Log Koc:  3.651 

 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 = 2.544 (BCF = 349.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+013  hours   (9.264E+011 days)
    Half-Life from Model Lake : 2.425E+014  hours   (1.011E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.97e-006       0.635        1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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