ChemSpider 2D Image | 5-Allyl-5-(2-hydroxypropyl)-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C16H18N2O4

5-Allyl-5-(2-hydroxypropyl)-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID24802

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxypropyl)-1-phenyl-5-(2-propen-1-yl)- [ACD/Index Name]
5-Allyl-5-(2-hydroxypropyl)-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Allyl-5-(2-hydroxypropyl)-1-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Allyl-5-(2-hydroxypropyl)-1-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Allyl-5-(2-hydroxypropyl)-1-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
14305-83-0 [RN]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxypropyl)-1-phenyl-5-(2-propenyl)-
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(2-hydroxypropyl)-1-phenyl-5-(2-propen-1-yl)-
5-25-03-00295 [Beilstein]
5-Allil-(β-idrossi)propil-N-fentilbariturico [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0759146 [DBID]

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: 1.555
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.68
ACD/KOC (pH 5.5): 120.23
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 64.71
Polar Surface Area: 87 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 246.8±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-016  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  1944
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -14.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.4773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1497
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0384
 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):  6.88E-012 Pa (5.16E-014 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+005 
       Octanol/air (Koa) model:  560 
   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 =  56.4985 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  21.03
      Log Koc:  1.323 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+013  hours   (4.755E+011 days)
    Half-Life from Model Lake : 1.245E+014  hours   (5.188E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0317          3.79         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 969 hr




                    

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