ChemSpider 2D Image | 2-[7-Acetyl-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl acetate | C26H28N4O4S

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

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID20206179

More details:

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

2-[7-Acetyl-3-(pentylsulfanyl)-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-(pentylsulfanyl)-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-(pentylsulfanyl)-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-(pentylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
[2-(7-acetyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-methylphenyl] acetate
2-(7-acetyl-3-(pentylthio)-6,7-dihydrobenzo[d][1,2,4]triazino[6,5-f][1,3]oxazepin-6-yl)-4-methylphenyl acetate
354785-48-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 734.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.2±3.0 kJ/mol
    Flash Point: 398.0±35.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 134.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4586.00
    ACD/KOC (pH 5.5): 14535.81
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4586.28
    ACD/KOC (pH 7.4): 14536.72
    Polar Surface Area: 120 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 67.5±5.0 dyne/cm
    Molar Volume: 372.6±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) =  4.98
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  669.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  292.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
        Subcooled liquid VP: 1.06E-012 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):  0.003475
           log Kow used: 4.98 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.20155 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.89E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.126E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.98  (KowWin est)
      Log Kaw used:  -11.928  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.908
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1924
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3620  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8491  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2004
       Biowin6 (MITI Non-Linear Model):   0.0208
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8411
     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):  1.41E-010 Pa (1.06E-012 mm Hg)
      Log Koa (Koawin est  ): 16.908
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.12E+004 
           Octanol/air (Koa) model:  1.99E+004 
       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 =  87.2624 E-12 cm3/molecule-sec
          Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.471 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.529E+005
          Log Koc:  5.184 
     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 = 3.133 (BCF = 1359)
           log Kow used: 4.98 (estimated)
     Volatilization from Water:
        Henry LC:  2.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.496E+010  hours   (1.873E+009 days)
        Half-Life from Model Lake : 4.905E+011  hours   (2.044E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              77.06  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    76.38  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       0.0648          2.94         1000       
       Water     10.7            900          1000       
       Soil      65.8            1.8e+003     1000       
       Sediment  23.4            8.1e+003     0          
         Persistence Time: 1.6e+003 hr

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