ChemSpider 2D Image | 6-Amino-1-[3-(4-morpholinyl)propyl]-2,4(1H,3H)-pyrimidinedione | C11H18N4O3

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

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID12905401

More details:

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

2(1H)-pyrimidinone, 6-amino-4-hydroxy-1-[3-(4-morpholinyl)propyl]-
2,4(1H,3H)-Pyrimidinedione, 6-amino-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
6-Amino-1-[3-(4-morpholinyl)propyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-[3-(4-morpholinyl)propyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-[3-(4-morpholinyl)propyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-amino-1-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
924846-85-5 [RN]
2,4(1H,3H)-pyrimidinedione, 6-amino-1-[3-(4-morpholinyl)propyl]
6-amino-1-(3-morpholin-4-ylpropyl)-1,3-dihydropyrimidine-2,4-dione
6-Amino-1-(3-morpholin-4-yl-propyl)-1H-pyrimidine-2,4-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.543
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.89
    ACD/LogD (pH 5.5): -3.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.04
    Polar Surface Area: 88 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 204.1±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  2.921e+004
       log Kow used: -1.67 (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 :   7.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -14.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2277
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1389
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7943
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 12.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5756 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.01
      Log Koc:  1.415 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+013  hours   (5.02E+011 days)
    Half-Life from Model Lake : 1.314E+014  hours   (5.476E+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       1.15e-007       1.33         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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