ChemSpider 2D Image | 5-Allyl-1-hydroxy-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C10H14N2O4

5-Allyl-1-hydroxy-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID150197

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-hydroxy-5-(1-methylethyl)-5-(2-propen-1-yl)- [ACD/Index Name]
5-Allyl-1-hydroxy-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Allyl-1-hydroxy-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Allyl-1-hydroxy-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1-HYDROXY-5-PROPAN-2-YL-5-PROP-2-ENYL-1,3-DIAZINANE-2,4,6-TRIONE
67035-24-9 [RN]
N-Hydroxyaprobarbitone

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 61.68
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.09
Polar Surface Area: 87 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 179.7±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-014  (Modified Grain method)
    Subcooled liquid VP: 9.19E-012 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):  2.08e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3587.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -12.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4559
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1248
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0177
 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):  1.23E-009 Pa (9.19E-012 mm Hg)
  Log Koa (Koawin est  ): 12.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+003 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8432 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.221 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    :  99.94
      Log Koc:  2.000 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+011  hours   (5.715E+009 days)
    Half-Life from Model Lake : 1.496E+012  hours   (6.235E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0126          5.03         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 967 hr




                    

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