ChemSpider 2D Image | 1,3-Dimethyl-5-(3,4,5-trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione | C25H23N3O6

1,3-Dimethyl-5-(3,4,5-trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID2160139

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

1,3-Dimethyl-5-(3,4,5-trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-2,4,6(3H)-trion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-(3,4,5-trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione [ACD/IUPAC Name]
1,3-Diméthyl-5-(3,4,5-triméthoxyphényl)-5,11-dihydro-1H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione [French] [ACD/IUPAC Name]
1H-Indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 5,11-dihydro-1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H,5H,11H)-trione
352659-15-5 [RN]
AC1MEXZU
HMS651H20
MolPort-000-820-297
Oprea1_630814
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02101272 [DBID]
BIM-0045602.P001 [DBID]
CBMicro_045597 [DBID]
CDS1_002926 [DBID]
ChemDiv1_022702 [DBID]
DivK1c_003966 [DBID]
EU-0073471 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 641.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.9±34.3 °C
    Index of Refraction: 1.685
    Molar Refractivity: 121.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 125.63
    ACD/KOC (pH 5.5): 1106.98
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.64
    ACD/KOC (pH 7.4): 1107.05
    Polar Surface Area: 97 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 68.4±5.0 dyne/cm
    Molar Volume: 319.4±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) =  1.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  677.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.42E-016  (Modified Grain method)
        Subcooled liquid VP: 6.62E-013 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):  28.07
           log Kow used: 1.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.17663 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imides
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.54E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.389E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.93  (KowWin est)
      Log Kaw used:  -17.984  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.914
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1389
       Biowin2 (Non-Linear Model)     :   0.9883
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9321  (months      )
       Biowin4 (Primary Survey Model) :   3.3658  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1176
       Biowin6 (MITI Non-Linear Model):   0.0055
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1037
     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):  8.83E-011 Pa (6.62E-013 mm Hg)
      Log Koa (Koawin est  ): 19.914
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.4E+004 
           Octanol/air (Koa) model:  2.01E+007 
       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 = 307.5040 E-12 cm3/molecule-sec
          Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.044 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
          Half-Life =     0.077 Days (at 7E11 mol/cm3)
          Half-Life =      1.860 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    :  1.477E+004
          Log Koc:  4.169 
    
     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 = -0.050 (BCF = 0.891)
           log Kow used: 1.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.952E+016  hours   (2.063E+015 days)
        Half-Life from Model Lake : 5.402E+017  hours   (2.251E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.19  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.09  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       5.6e-007        0.576        1000       
       Water     24.7            1.44e+003    1000       
       Soil      75.2            2.88e+003    1000       
       Sediment  0.09            1.3e+004     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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