ChemSpider 2D Image | 5-(4-Morpholinylmethyl)-2,4(1H,3H)-pyrimidinedione | C9H13N3O3

5-(4-Morpholinylmethyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC9H13N3O3
  • Average mass211.218 Da
  • Monoisotopic mass211.095688 Da
  • ChemSpider ID205226

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-(4-morpholinylmethyl)- [ACD/Index Name]
5-(4-Morpholinylmethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(4-Morpholinylmethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-(4-Morpholinylméthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
5-(MORPHOLIN-4-YLMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
5-(Morpholinomethyl)pyrimidine-2,4(1H,3H)-dione
5-Morpholin-4-ylmethyl-1H-pyrimidine-2,4-dione
5-MORPHOLINOMETHYLURACIL
72704-63-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124519 [DBID]
AIDS-124519 [DBID]
BAS 00489372 [DBID]
BIM-0019049.P001 [DBID]
CBMicro_019061 [DBID]
EU-0001726 [DBID]
NSC 36418 [DBID]
NSC36418 [DBID]
SDCCGMLS-0064837.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 231.7±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -4.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 75.5±3.0 dyne/cm
Molar Volume: 150.2±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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-007 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):  3.585e+004
       log Kow used: -1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3558e+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 :   4.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -13.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0944
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1349
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0236
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  0.411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.7542 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+012  hours   (7.674E+010 days)
    Half-Life from Model Lake : 2.009E+013  hours   (8.372E+011 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       3.49e-008       1.42         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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