ChemSpider 2D Image | 10-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione | C25H23N3O6

10-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID4094801

More details:






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

10-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazin-2,4(3H)-dion [German] [ACD/IUPAC Name]
10-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione [ACD/IUPAC Name]
10-(1,3-Benzodioxol-5-yl)-5-(4-méthoxyphényl)-1,3-diméthyl-1,7,8,10-tétrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione [French] [ACD/IUPAC Name]
2H-Pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione, 10-(1,3-benzodioxol-5-yl)-1,7,8,10-tetrahydro-5-(4-methoxyphenyl)-1,3-dimethyl- [ACD/Index Name]
10-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-8,10-dihydro-7H-pyrimido[1,2]pyrrolo[4,5-a][1,4]oxazine-2,4-dione
10-(2H-benzo[d]1,3-dioxolan-5-yl)-5-(4-methoxyphenyl)-1,3-dimethyl-1,3-dihydromorpholino[4',3'-1,2]pyrrolo[3,4-d]pyrimidine-2,4-dione
5-Benzo[1,3]dioxol-5-yl-9-(4-methoxy-phenyl)-2,4-dimethyl-4,5,7,8-tetrahydro-6-oxa-2,4,8a-triaza-fluorene-1,3-dione
902035-06-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 644.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±34.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 121.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.54
    ACD/KOC (pH 5.5): 2460.92
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.54
    ACD/KOC (pH 7.4): 2460.92
    Polar Surface Area: 82 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 313.8±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) =  2.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  673.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  293.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.6E-016  (Modified Grain method)
        Subcooled liquid VP: 8.41E-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):  21.02
           log Kow used: 2.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.781 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.37E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.484E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.08  (KowWin est)
      Log Kaw used:  -14.861  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.941
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3823
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0952  (months      )
       Biowin4 (Primary Survey Model) :   3.2298  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3590
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9256
     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):  1.12E-010 Pa (8.41E-013 mm Hg)
      Log Koa (Koawin est  ): 16.941
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.68E+004 
           Octanol/air (Koa) model:  2.14E+004 
       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 = 498.8312 E-12 cm3/molecule-sec
          Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.438 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
          Half-Life =     0.119 Days (at 7E11 mol/cm3)
          Half-Life =      2.853 Hrs
       Reaction With Nitrate Radicals May Be Important!
       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    :  38.98
          Log Koc:  1.591 
    
     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 = 0.903 (BCF = 8)
           log Kow used: 2.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.732E+013  hours   (1.555E+012 days)
        Half-Life from Model Lake : 4.071E+014  hours   (1.696E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.33  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.23  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       0.000521        0.436        1000       
       Water     21.7            1.44e+003    1000       
       Soil      78.2            2.88e+003    1000       
       Sediment  0.0946          1.3e+004     0          
         Persistence Time: 1.93e+003 hr
    
    
    
    
                        

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