ChemSpider 2D Image | Ethyl 4-(2-furyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate | C21H24N4O4

Ethyl 4-(2-furyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC21H24N4O4
  • Average mass396.440 Da
  • Monoisotopic mass396.179749 Da
  • ChemSpider ID580045

More details:

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

4-(2-Furyl)-6-oxo-2-(4-phényl-1-pipérazinyl)-1,4,5,6-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2-furanyl)-1,4,5,6-tetrahydro-6-oxo-2-(4-phenyl-1-piperazinyl)-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 6-(2-furanyl)-1,4,5,6-tetrahydro-4-oxo-2-(4-phenyl-1-piperazinyl)-, ethyl ester
Ethyl 4-(2-furyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 6-(2-furyl)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
Ethyl-4-(2-furyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-Furan-2-yl-4-oxo-2-(4-phenyl-piperazin-1-yl)-1,4,5,6-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
726199-25-3 [RN]
ethyl 4-(2-furyl)-6-oxo-2-(4-phenylpiperazinyl)-3,4,5-trihydropyrimidine-5-carboxylate
ethyl 4-(furan-2-yl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10853036 [DBID]
MLS000039652 [DBID]
SMR000035797 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 56.75
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.61
    ACD/KOC (pH 7.4): 174.51
    Polar Surface Area: 87 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 294.1±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  8.1
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7329.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -17.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8660
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1154
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6412
 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):  1.3E-009 Pa (9.73E-012 mm Hg)
  Log Koa (Koawin est  ): 20.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  1.07E+008 
   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 = 324.0186 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.767 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.273E+004
      Log Koc:  4.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.644 (BCF = 44.04)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+016  hours   (7.924E+014 days)
    Half-Life from Model Lake : 2.075E+017  hours   (8.644E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       5.5e-008        0.792        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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