ChemSpider 2D Image | Ethyl 2-(4-benzyl-1-piperazinyl)-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate | C22H26N4O4

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

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID580693

More details:

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

2-(4-Benzyl-1-pipérazinyl)-4-(2-furyl)-6-oxo-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-(phenylmethyl)-1-piperazinyl]-, ethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 6-(2-furanyl)-1,4,5,6-tetrahydro-4-oxo-2-[4-(phenylmethyl)-1-piperazinyl]-, ethyl ester
Ethyl 2-(4-benzyl-1-piperazinyl)-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 2-(4-benzylpiperazin-1-yl)-6-(2-furyl)-4-oxo-1,4,5,6-tetrahydropyrimidine-5-carboxylate
Ethyl-2-(4-benzyl-1-piperazinyl)-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-(4-Benzyl-piperazin-1-yl)-6-furan-2-yl-4-oxo-1,4,5,6-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
726199-23-1 [RN]
ethyl 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyrimidine-5-carboxylate
ethyl 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3872/0164514 [DBID]
BAS 10853034 [DBID]
MLS000084045 [DBID]
SMR000048629 [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: 1.642
    Molar Refractivity: 112.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 20.89
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.06
    ACD/KOC (pH 7.4): 164.23
    Polar Surface Area: 87 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 310.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-015  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  15.27
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10780 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -19.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1453  (months      )
   Biowin4 (Primary Survey Model) :   3.4068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0180
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6485
 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):  6.41E-010 Pa (4.81E-012 mm Hg)
  Log Koa (Koawin est  ): 21.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E+003 
       Octanol/air (Koa) model:  1.19E+009 
   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 = 299.6347 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.702 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    :  2.659E+005
      Log Koc:  5.425 

 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 = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.622E+017  hours   (2.342E+016 days)
    Half-Life from Model Lake : 6.133E+018  hours   (2.555E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       4.34e-009       0.857        1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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