ChemSpider 2D Image | 2-(6-Ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)-N-(2-methylphenyl)acetamide | C20H22N4O3S

2-(6-Ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)-N-(2-methylphenyl)acetamide

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID4101028

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

2-(6-Ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(6-Ethyl-6-methyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-3(6H)-yl)-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(6-Éthyl-6-méthyl-4-oxo-5,8-dihydro-4H-pyrano[4',3':4,5]thiéno[2,3-d][1,2,3]triazin-3(6H)-yl)-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
4H-Pyrano[4',3':4,5]thieno[2,3-d]-1,2,3-triazine-3(6H)-acetamide, 6-ethyl-5,8-dihydro-6-methyl-N-(2-methylphenyl)-4-oxo- [ACD/Index Name]
2-(6-ethyl-6-methyl-4-oxo(5,6-dihydro-8H-1,2,3-triazino[5',4'-4,5]thiopheno[2,3-c]pyran-3-yl))-N-(2-methylphenyl)acetamide
2-(6-Ethyl-6-methyl-4-oxo-5,8-dihydro-4H,6H-7-oxa-9-thia-1,2,3-triaza-fluoren-3-yl)-N-o-tolyl-acetamide
2-(6-ethyl-6-methyl-4-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]triazin-3-yl)-N-(2-methylphenyl)acetamide
696608-93-2 [RN]
AC1NKU3K
AGN-PC-0JZ7MA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3599/0152473 [DBID]
AL-281/42789168 [DBID]
MLS000324809 [DBID]
SMR000160376 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 108.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.74
    ACD/KOC (pH 5.5): 1789.41
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 245.75
    ACD/KOC (pH 7.4): 1789.47
    Polar Surface Area: 112 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 283.6±7.0 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) =  3.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  617.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.47E-014  (Modified Grain method)
        Subcooled liquid VP: 2.52E-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):  5.706
           log Kow used: 3.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.4475 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.026E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.21  (KowWin est)
      Log Kaw used:  -12.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.378
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3460
       Biowin2 (Non-Linear Model)     :   0.0188
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8939  (months      )
       Biowin4 (Primary Survey Model) :   3.1780  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2150
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3131
     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):  3.36E-009 Pa (2.52E-011 mm Hg)
      Log Koa (Koawin est  ): 15.378
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  893 
           Octanol/air (Koa) model:  586 
       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 =  49.7581 E-12 cm3/molecule-sec
          Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.580 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    :  349.4
          Log Koc:  2.543 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.770 (BCF = 58.84)
           log Kow used: 3.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.041E+010  hours   (2.934E+009 days)
        Half-Life from Model Lake : 7.681E+011  hours   (3.2E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.93  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.79  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       0.00513         5.16         1000       
       Water     10.1            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  0.42            1.3e+004     0          
         Persistence Time: 2.69e+003 hr
    
    
    
    
                        

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