ChemSpider 2D Image | Methyl 4-[7-acetyl-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate | C26H28N4O4S

Methyl 4-[7-acetyl-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID4922297

More details:

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

4-[7-Acétyl-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[7-acetyl-3-(hexylthio)-6,7-dihydro-1,2,4-triazino[5,6-d][3,1]benzoxazepin-6-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[7-acetyl-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[7-acetyl-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoat [German] [ACD/IUPAC Name]
4-(7-Acetyl-3-hexylsulfanyl-6,7-dihydro-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cyclohepten-6-yl)-benzoic acid methyl ester
486443-69-0 [RN]

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

AN-655/15260037 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 750.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.4±3.0 kJ/mol
    Flash Point: 407.7±35.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 134.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9880.62
    ACD/KOC (pH 5.5): 25179.54
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9881.25
    ACD/KOC (pH 7.4): 25181.17
    Polar Surface Area: 120 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 67.6±5.0 dyne/cm
    Molar Volume: 373.0±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) =  6.29
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  631.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  273.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.05E-014  (Modified Grain method)
        Subcooled liquid VP: 1.13E-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):  0.001265
           log Kow used: 6.29 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.038636 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 :   5.51E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.050E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.29  (KowWin est)
      Log Kaw used:  -12.647  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.937
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4166
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1859  (months      )
       Biowin4 (Primary Survey Model) :   3.7780  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0231
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9740
     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):  1.51E-009 Pa (1.13E-011 mm Hg)
      Log Koa (Koawin est  ): 18.937
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.99E+003 
           Octanol/air (Koa) model:  2.12E+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 = 129.6947 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.990 Hrs
       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    :  1.404E+004
          Log Koc:  4.147 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.622E-002  L/mol-sec
      Kb Half-Life at pH 8:     173.573  days   
      Kb Half-Life at pH 7:       4.752  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.140 (BCF = 1.381e+004)
           log Kow used: 6.29 (estimated)
     Volatilization from Water:
        Henry LC:  5.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.358E+011  hours   (9.826E+009 days)
        Half-Life from Model Lake : 2.573E+012  hours   (1.072E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              93.06  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.29  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       0.00174         1.13         1000       
       Water     1.9             1.44e+003    1000       
       Soil      44.9            2.88e+003    1000       
       Sediment  53.2            1.3e+004     0          
         Persistence Time: 5.37e+003 hr

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