ChemSpider 2D Image | Benzyl 5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | C25H23N3O6

Benzyl 5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID3013162

More details:

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

5-(1,3-Benzodioxol-5-yl)-1,3,7-triméthyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Benzyl-5-(1,3-benzodioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-1,2,3,4,5,8-hexahydro-1,3,7-trimethyl-2,4-dioxo-, phenylmethyl ester [ACD/Index Name]
5-Benzo[1,3]dioxol-5-yl-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid benzyl ester
benzyl 5-(benzo[d][1,3]dioxol-5-yl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
phenylmethyl 5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1,3,7-trimethyl-2,4-dioxo-1,3,5,8-tetrahydropyridino[2,3-d]pyrimidine-6-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 612.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.1±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.00
ACD/KOC (pH 5.5): 1165.48
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.00
ACD/KOC (pH 7.4): 1165.49
Polar Surface Area: 97 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 320.3±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-015  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  21.07
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-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:  -13.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2892
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1354
 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):  2.28E-010 Pa (1.71E-012 mm Hg)
  Log Koa (Koawin est  ): 16.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  2.84E+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 = 385.2662 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.989 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.427498 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.126 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    :  343
      Log Koc:  2.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.902 (BCF = 7.981)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.952E+012  hours   (2.063E+011 days)
    Half-Life from Model Lake : 5.402E+013  hours   (2.251E+012 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       0.00233         0.419        1000       
   Water     22.4            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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