ChemSpider 2D Image | (5Z)-1-Benzyl-5-({[2-(1-benzyl-4-piperidinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C26H30N4O3

(5Z)-1-Benzyl-5-({[2-(1-benzyl-4-piperidinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC26H30N4O3
  • Average mass446.541 Da
  • Monoisotopic mass446.231781 Da
  • ChemSpider ID21351442
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-1-Benzyl-5-({[2-(1-benzyl-4-piperidinyl)ethyl]amino}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-1-Benzyl-5-({[2-(1-benzyl-4-piperidinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-Benzyl-5-({[2-(1-benzyl-4-pipéridinyl)éthyl]amino}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-3-Benzyl-5-({[2-(1-benzylpiperidin-4-yl)ethyl]amino}methylene)-6-hydroxypyrimidine-2,4(3H,5H)-dione
2,4(3H,5H)-pyrimidinedione, 6-hydroxy-3-(phenylmethyl)-5-[[[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]amino]methylene]-, (5Z)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(phenylmethyl)-5-[[[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]amino]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-1-benzyl-5-({[2-(1-benzylpiperidin-4-yl)ethyl]amino}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-3-benzyl-5-({[2-(1-benzylpiperidin-4-yl)ethyl]amino}methylidene)-6-hydroxypyrimidine-2,4(3H,5H)-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 601.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 317.8±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.42
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.40
Polar Surface Area: 85 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 359.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-019  (Modified Grain method)
    Subcooled liquid VP: 4.3E-016 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):  6.665
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -18.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.3000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0260  (months      )
   Biowin4 (Primary Survey Model) :   2.9685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5007
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0562
 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):  5.73E-014 Pa (4.3E-016 mm Hg)
  Log Koa (Koawin est  ): 21.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+007 
       Octanol/air (Koa) model:  8.57E+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 = 210.4960 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.279E+006
      Log Koc:  6.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.438 (BCF = 27.41)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+017  hours   (1.222E+016 days)
    Half-Life from Model Lake : 3.198E+018  hours   (1.333E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000102        1.21         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.183           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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