ChemSpider 2D Image | 6-Amino-1-[2-(4-morpholinyl)ethyl]-2,4(1H,3H)-pyrimidinedione | C10H16N4O3

6-Amino-1-[2-(4-morpholinyl)ethyl]-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID12905402

More details:






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

2(1H)-pyrimidinone, 6-amino-4-hydroxy-1-[2-(4-morpholinyl)ethyl]-
2,4(1H,3H)-Pyrimidinedione, 6-amino-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
6-Amino-1-[2-(4-morpholinyl)ethyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-[2-(4-morpholinyl)ethyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-[2-(4-morpholinyl)éthyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-amino-1-[2-(morpholin-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
924834-96-8 [RN]
[924834-96-8] [RN]
2,4(1H,3H)-pyrimidinedione, 6-amino-1-[2-(4-morpholinyl)ethyl]
6-amino-1-(2-morpholin-4-ylethyl)-1,3-dihydropyrimidine-2,4-dione
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    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: 1.550
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.94
    ACD/LogD (pH 5.5): -2.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.74
    Polar Surface Area: 88 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 187.6±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) =  -2.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  502.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
        Subcooled liquid VP: 2.4E-008 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):  9.172e+004
           log Kow used: -2.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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 :   5.84E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.100E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.16  (KowWin est)
      Log Kaw used:  -14.622  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.462
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2344
       Biowin2 (Non-Linear Model)     :   0.0071
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4292  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1312
       Biowin6 (MITI Non-Linear Model):   0.0217
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8203
     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):  3.2E-006 Pa (2.4E-008 mm Hg)
      Log Koa (Koawin est  ): 12.462
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.937 
           Octanol/air (Koa) model:  0.711 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.971 
           Mackay model           :  0.987 
           Octanol/air (Koa) model:  0.983 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 190.1626 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.675 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): 0.979 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  14.1
          Log Koc:  1.149 
    
     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: -2.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.554E+013  hours   (6.475E+011 days)
        Half-Life from Model Lake : 1.695E+014  hours   (7.063E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       4.35e-008       1.34         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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