ChemSpider 2D Image | 1,3-Dimethyl-5-{[(3,4,5-trimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C16H19N3O6

1,3-Dimethyl-5-{[(3,4,5-trimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC16H19N3O6
  • Average mass349.339 Da
  • Monoisotopic mass349.127380 Da
  • ChemSpider ID4499650

More details:

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

1,3-Dimethyl-5-{[(3,4,5-trimethoxyphenyl)amino]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[(3,4,5-trimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Diméthyl-5-{[(3,4,5-triméthoxyphényl)amino]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[(3,4,5-trimethoxyphenyl)amino]methylene}pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[[(3,4,5-trimethoxyphenyl)amino]methylene]- [ACD/Index Name]
1,3-dimethyl-5-[(3,4,5-trimethoxyanilino)methylidene]-1,3-diazinane-2,4,6-trione
1,3-Dimethyl-5-[(3,4,5-trimethoxy-phenylamino)-methylene]-pyrimidine-2,4,6-trione
1,3-dimethyl-5-{[(3,4,5-trimethoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
395072-96-5 [RN]

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

BIM-0031828.P001 [DBID]
CBMicro_031818 [DBID]
ZINC02935057 [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: 442.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.99
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.99
    Polar Surface Area: 97 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 254.6±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  9125
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1141.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.604E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -18.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7432
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1179  (months      )
   Biowin4 (Primary Survey Model) :   3.4667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  8.49E+005 
   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 = 211.9911 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  87.76
      Log Koc:  1.943 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+017  hours   (9.999E+015 days)
    Half-Life from Model Lake : 2.618E+018  hours   (1.091E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.07e-010       1.2          1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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