ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide | C17H22N4O6

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide

  • Molecular FormulaC17H22N4O6
  • Average mass378.380 Da
  • Monoisotopic mass378.153931 Da
  • ChemSpider ID1244677

More details:

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

1,3,5-Triazine-1(2H)-acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]tetrahydro-3,5-dimethyl-2,4,6-trioxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(3,5-diméthyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acétamide [French] [ACD/IUPAC Name]
727684-54-0 [RN]
MFCD06014143
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-2,4,6-trioxo(1,3,5-triazaperhydroinyl))acetamide

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

A3794/0161101 [DBID]
ZINC01432531 [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: 603.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.6±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -2.13
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.36
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.36
    Polar Surface Area: 108 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 294.3±3.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  3.498
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70038 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -20.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0960
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.5930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0501
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 23.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  1.04E+011 
   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 =  66.2265 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.938 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    :  971.9
      Log Koc:  2.988 

 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 = 2.073 (BCF = 118.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.93E+018  hours   (2.054E+017 days)
    Half-Life from Model Lake : 5.378E+019  hours   (2.241E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       9.08e-010       3.88         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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