ChemSpider 2D Image | 5-Benzylidene-1,3-dimethyl-pyrimidine-2,4,6-trione | C13H12N2O3

5-Benzylidene-1,3-dimethyl-pyrimidine-2,4,6-trione

  • Molecular FormulaC13H12N2O3
  • Average mass244.246 Da
  • Monoisotopic mass244.084793 Da
  • ChemSpider ID2064863

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(phenylmethylene)- [ACD/Index Name]
5-Benzyliden-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Benzylidene-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Benzylidène-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Benzylidene-1,3-dimethyl-pyrimidine-2,4,6-trione
MFCD00218553 [MDL number]
1,3-dimethyl-5-(phenylmethylene)-1,3-dihydropyrimidine-2,4,6-trione
1,3-dimethyl-5-(phenylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
1,3-dimethyl-5-(phenylmethylidene)-1,3-diazinane-2,4,6-trione
1,3-dimethyl-5-benzylidenebarbituric acid
More...

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

A0401/0018488 [DBID]
TimTec1_005062 [DBID]
ZINC03128867 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 163.7±21.1 °C
Index of Refraction: 1.629
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 80.07
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 80.07
Polar Surface Area: 58 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 185.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3.77E-008 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):  2340
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.617E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -12.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.7924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0336
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3444
 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):  5.03E-006 Pa (3.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.597 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5936 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.4
      Log Koc:  2.361 

 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 = 0.235 (BCF = 1.716)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+011  hours   (4.582E+009 days)
    Half-Life from Model Lake :   1.2E+012  hours   (4.999E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.46e-006       7.29         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement