ChemSpider 2D Image | 2-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl acetate | C24H22N4O4S

2-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl acetate

  • Molecular FormulaC24H22N4O4S
  • Average mass462.521 Da
  • Monoisotopic mass462.136169 Da
  • ChemSpider ID4919760

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

2-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl acetate [ACD/IUPAC Name]
2-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[7-acétyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]-4-méthylphényle [French] [ACD/IUPAC Name]
Ethanone, 1-[6-[2-(acetyloxy)-5-methylphenyl]-3-(2-propen-1-ylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
[2-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-methylphenyl] acetate
[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate
2-(7-acetyl-3-(allylthio)-6,7-dihydrobenzo[d][1,2,4]triazino[6,5-f][1,3]oxazepin-6-yl)-4-methylphenyl acetate
2-[7-acetyl-3-(prop-2-en-1-ylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl acetate
442643-52-9 [RN]
AC1O4RSW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15451686 [DBID]
EU-0079867 [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: 716.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 387.1±35.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 124.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 632.91
    ACD/KOC (pH 5.5): 3522.07
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 632.92
    ACD/KOC (pH 7.4): 3522.17
    Polar Surface Area: 120 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 335.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  0.02538
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.901E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3772
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8792  (months      )
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1776
 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):  6.44E-009 Pa (4.83E-011 mm Hg)
  Log Koa (Koawin est  ): 17.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  466 
       Octanol/air (Koa) model:  1.63E+005 
   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 = 156.1086 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.700000 E-17 cm3/molecule-sec
      Half-Life =     0.098 Days (at 7E11 mol/cm3)
      Half-Life =      2.351 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    :  3459
      Log Koc:  3.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.728E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.191  days   
  Kb Half-Life at pH 7:      91.914  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.139 (BCF = 1376)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.488E+011  hours   (1.453E+010 days)
    Half-Life from Model Lake : 3.805E+012  hours   (1.585E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000458        0.968        1000       
   Water     6.26            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  18.7            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

    Click to predict properties on the Chemicalize site


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