ChemSpider 2D Image | 1,3-Diallyl-2,4(1H,3H)-pyrimidinedione | C10H12N2O2

1,3-Diallyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H12N2O2
  • Average mass192.214 Da
  • Monoisotopic mass192.089874 Da
  • ChemSpider ID145092

More details:

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

1,3-Diallyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1,3-Diallyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1,3-Diallyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1,3-di-2-propen-1-yl- [ACD/Index Name]
2,4(1H,3H)-Pyrimidinedione, 1,3-di-2-propenyl-
1,3-diallyluracil
6892-10-0 [RN]
80407-01-8 [RN]
N(1),N(3)-Diallyluracil
N1,N3-DIALLYLURACIL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 113.6±20.5 °C
Index of Refraction: 1.522
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 172.67
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.37
ACD/KOC (pH 7.4): 172.67
Polar Surface Area: 41 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 173.2±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-005 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):  4127
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -7.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7744  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2886
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2999
 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):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 8.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0268 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.575000 E-17 cm3/molecule-sec
      Half-Life =     0.445 Days (at 7E11 mol/cm3)
      Half-Life =     10.681 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.008 

 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 = 0.260 (BCF = 1.82)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+006  hours   (4.691E+004 days)
    Half-Life from Model Lake : 1.228E+007  hours   (5.118E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0153          2.76         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 610 hr

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