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

Molecular FormulaC₂₀H₂₇N₅O₃
Average mass385.460 Da
Monoisotopic mass385.211395 Da
ChemSpider ID21339040

- Double-bond stereo

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Names and Synonyms

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

(5Z)-1-(4-Isopropylphenyl)-5-({[2-(1-piperazinyl)ethyl]amino}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

(5Z)-1-(4-Isopropylphenyl)-5-({[2-(1-piperazinyl)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

(5Z)-1-(4-Isopropylphényl)-5-({[2-(1-pipérazinyl)éthyl]amino}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[4-(1-methylethyl)phenyl]-5-[[[2-(1-piperazinyl)ethyl]amino]methylene]-, (5Z)- [ACD/Index Name]

(5Z)-5-[(2-piperazin-1-ylethylamino)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-6-hydroxy-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-3-[4-(propan-2-yl)phenyl]pyrimidine-2,4(3H,5H)-dione

380874-38-4 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	564.6±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	89.2±3.0 kJ/mol
Flash Point:	295.3±32.9 °C
Index of Refraction:	1.641
Molar Refractivity:	106.3±0.5 cm³
#H bond acceptors:	8
#H bond donors:	3
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.47
ACD/LogD (pH 5.5):	-1.49
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-1.49
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	97 Å²
Polarizability:	42.2±0.5 10^-24cm³
Surface Tension:	52.1±7.0 dyne/cm
Molar Volume:	294.7±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-017  (Modified Grain method)
    Subcooled liquid VP: 2.95E-014 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):  871.5
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2003e+005 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 :   2.85E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -19.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7211
   Biowin2 (Non-Linear Model)     :   0.1311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.0216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2450
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0080
 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):  3.93E-012 Pa (2.95E-014 mm Hg)
  Log Koa (Koawin est  ): 19.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+005 
       Octanol/air (Koa) model:  3.42E+006 
   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 = 291.7094 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.400 Min
   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    :  6431
      Log Koc:  3.808 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.033E+018  hours   (1.681E+017 days)
    Half-Life from Model Lake :   4.4E+019  hours   (1.833E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.88e-007       0.875        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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

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