ChemSpider 2D Image | 2-Methoxy-6-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate | C24H24N4O5S

2-Methoxy-6-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID4924787

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

1-Propanone, 1-[6-[3-methoxy-2-(1-oxopropoxy)phenyl]-3-(methylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]- [ACD/Index Name]
2-Methoxy-6-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate [ACD/IUPAC Name]
2-Methoxy-6-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenylpropionat [German] [ACD/IUPAC Name]
Propionate de 2-méthoxy-6-[3-(méthylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]phényle [French] [ACD/IUPAC Name]
[2-methoxy-6-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate
[2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
2-methoxy-6-(3-(methylthio)-7-propionyl-6,7-dihydrobenzo[d][1,2,4]triazino[6,5-f][1,3]oxazepin-6-yl)phenyl propionate
2-methoxy-6-[3-(methylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propanoate
442644-77-1 [RN]
AC1O4VY1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15260151 [DBID]
EU-0046608 [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: 718.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±3.0 kJ/mol
    Flash Point: 388.0±35.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 126.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 397.55
    ACD/KOC (pH 5.5): 2524.80
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 397.61
    ACD/KOC (pH 7.4): 2525.21
    Polar Surface Area: 129 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 71.8±5.0 dyne/cm
    Molar Volume: 346.4±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.0373
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54333 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 :   2.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.916E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -13.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4458
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8561  (months      )
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0520
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5404
 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):  2.96E-009 Pa (2.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  1.05E+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 = 154.4241 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 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    :  1703
      Log Koc:  3.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.102E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.278  days   
  Kb Half-Life at pH 7:      72.775  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.885 (BCF = 766.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+012  hours   (2.057E+011 days)
    Half-Life from Model Lake : 5.385E+013  hours   (2.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       8.32e-005       1.02         1000       
   Water     7.3             1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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