ChemSpider 2D Image | Ethyl 4-amino-2-[({[1-(2,2-dimethylpropanoyl)-4-piperidinyl]carbonyl}oxy)methyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate | C22H30N4O6

Ethyl 4-amino-2-[({[1-(2,2-dimethylpropanoyl)-4-piperidinyl]carbonyl}oxy)methyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

  • Molecular FormulaC22H30N4O6
  • Average mass446.497 Da
  • Monoisotopic mass446.216522 Da
  • ChemSpider ID11114111

More details:

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

4-Amino-2-[({[1-(2,2-diméthylpropanoyl)-4-pipéridinyl]carbonyl}oxy)méthyl]-6-méthylfuro[2,3-d]pyrimidine-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-amino-2-[({[1-(2,2-dimethylpropanoyl)-4-piperidinyl]carbonyl}oxy)methyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-amino-2-[({[1-(2,2-dimethylpropanoyl)-4-piperidinyl]carbonyl}oxy)methyl]-6-methylfuro[2,3-d]pyrimidin-5-carboxylat [German] [ACD/IUPAC Name]
Furo[2,3-d]pyrimidine-5-carboxylic acid, 4-amino-2-[[[[1-(2,2-dimethyl-1-oxopropyl)-4-piperidinyl]carbonyl]oxy]methyl]-6-methyl-, ethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 296.9±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.97
ACD/KOC (pH 5.5): 1028.80
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.37
ACD/KOC (pH 7.4): 1041.47
Polar Surface Area: 138 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 353.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-012  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  5.53
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13030 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -18.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7305
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0167  (months      )
   Biowin4 (Primary Survey Model) :   3.5365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1121
 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):  1.06E-007 Pa (7.98E-010 mm Hg)
  Log Koa (Koawin est  ): 21.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  1.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0396 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9311
      Log Koc:  3.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.361E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.963  days   
  Kb Half-Life at pH 7:       5.037  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.511 (BCF = 32.46)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+017  hours   (1.172E+016 days)
    Half-Life from Model Lake : 3.067E+018  hours   (1.278E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       4.09e-011       1.1          1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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