ChemSpider 2D Image | 1-Methyl-5-phenyl-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C14H16N2O3

1-Methyl-5-phenyl-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID106540

More details:






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

1-Methyl-5-phenyl-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-Méthyl-5-phényl-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1-Methyl-5-phenyl-5-propyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1-Methyl-5-phenyl-5-propylpyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-phenyl-5-propyl- [ACD/Index Name]
1-Methyl-5-phenyl-5-propylbarbiturate
1-methyl-5-phenyl-5-propylbarbituric acid
2,4,6(1H,3H,5H)-PYRIMIDINETRIONE,1-METHYL-5-PHENYL-5-PROPYL-, (5S)-
36045-93-9 [RN]
37-29-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.00
ACD/KOC (pH 5.5): 415.50
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 25.60
ACD/KOC (pH 7.4): 332.45
Polar Surface Area: 66 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 219.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-012  (Modified Grain method)
    Subcooled liquid VP: 8.37E-010 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):  380.9
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5678
   Biowin2 (Non-Linear Model)     :   0.3517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1461
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1357
 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):  1.12E-007 Pa (8.37E-010 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6499 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  574.3
      Log Koc:  2.759 

 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 = 0.865 (BCF = 7.327)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.96E+010  hours   (8.166E+008 days)
    Half-Life from Model Lake : 2.138E+011  hours   (8.908E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000777        20.3         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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