ChemSpider 2D Image | 1,3-Benzodioxol-5-ylmethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H22N2O7

1,3-Benzodioxol-5-ylmethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H22N2O7
  • Average mass426.419 Da
  • Monoisotopic mass426.142700 Da
  • ChemSpider ID2131307

More details:

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

1,3-Benzodioxol-5-ylmethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
1,3-Benzodioxol-5-ylmethyl-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2,3-Diméthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 1,3-benzodioxol-5-ylméthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2,3-dimethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, 1,3-benzodioxol-5-ylmethyl ester [ACD/Index Name]
1,3-benzodioxol-5-ylmethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
1,3-benzodioxol-5-ylmethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
1,3-benzodioxol-5-ylmethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl 6-(2,3-dimethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
330850-79-8 [RN]
4-(2,3-Dimethoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid benzo[1,3]dioxol-5-ylmethyl ester
More...

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

A1944/0081672 [DBID]
AG-205/37106207 [DBID]
BAS 01052170 [DBID]
ChemDiv1_002143 [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: 559.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.58
    ACD/KOC (pH 5.5): 518.80
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.56
    ACD/KOC (pH 7.4): 518.54
    Polar Surface Area: 104 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 326.0±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  147.9
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -15.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2878
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0430
 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):  4.35E-008 Pa (3.26E-010 mm Hg)
  Log Koa (Koawin est  ): 16.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69 
       Octanol/air (Koa) model:  8.39E+003 
   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 = 354.2498 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.739 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.289999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.181 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    :  61.22
      Log Koc:  1.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.338 (BCF = 2.179)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.556E+013  hours   (3.149E+012 days)
    Half-Life from Model Lake : 8.243E+014  hours   (3.435E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.73e-007       0.449        1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement