ChemSpider 2D Image | 4-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl acetate | C25H24N4O5S

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

  • Molecular FormulaC25H24N4O5S
  • Average mass492.547 Da
  • Monoisotopic mass492.146729 Da
  • ChemSpider ID4920300

More details:

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

4-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl acetate [ACD/IUPAC Name]
4-[7-Acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-[7-acétyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]-2-éthoxyphényle [French] [ACD/IUPAC Name]
Ethanone, 1-[6-[4-(acetyloxy)-3-ethoxyphenyl]-3-(2-propen-1-ylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
[4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-ethoxyphenyl] acetate
[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl] acetate
4-(7-acetyl-3-(allylthio)-6,7-dihydrobenzo[d][1,2,4]triazino[6,5-f][1,3]oxazepin-6-yl)-2-ethoxyphenyl acetate
4-[7-acetyl-3-(prop-2-en-1-ylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenyl acetate
442643-49-4 [RN]
AC1O4S8Z
More...

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

AN-655/15641030 [DBID]
EU-0046567 [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: 724.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.8±3.0 kJ/mol
    Flash Point: 391.8±35.7 °C
    Index of Refraction: 1.653
    Molar Refractivity: 130.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 487.46
    ACD/KOC (pH 5.5): 2921.63
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 487.47
    ACD/KOC (pH 7.4): 2921.71
    Polar Surface Area: 129 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 70.7±5.0 dyne/cm
    Molar Volume: 357.7±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.01556
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16733 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 :   2.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.788E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -13.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4401
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8295  (months      )
   Biowin4 (Primary Survey Model) :   3.5861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0344
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6814
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  2.39E+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 = 190.7488 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 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    :  2803
      Log Koc:  3.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.424E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.635  days   
  Kb Half-Life at pH 7:      56.348  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.158 (BCF = 1438)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.056E+012  hours   (2.107E+011 days)
    Half-Life from Model Lake : 5.516E+013  hours   (2.298E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000147        0.856        1000       
   Water     6.14            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  19.2            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement