ChemSpider 2D Image | 3-Benzoyl-5-methyl-2,4(1H,3H)-pyrimidinedione | C12H10N2O3

3-Benzoyl-5-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC12H10N2O3
  • Average mass230.219 Da
  • Monoisotopic mass230.069138 Da
  • ChemSpider ID9108511

More details:

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

2,4(1H,3H)-Pyrimidinedione, 3-benzoyl-5-methyl- [ACD/Index Name]
3-Benzoyl-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-Benzoyl-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-Benzoyl-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
3-Benzoyl-5-methylpyrimidine-2,4(1H,3H)-dione
4330-20-5 [RN]
(2S,4S)-2-amino-4-(thiophen-2-ylmethyl)pentanedioic acid
3-benzoyl-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
3-benzoylthymine
3-N-benzoylthymine
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.26
ACD/KOC (pH 5.5): 114.18
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 107.44
Polar Surface Area: 66 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 174.8±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  2508
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.950E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -11.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7660
   Biowin2 (Non-Linear Model)     :   0.8233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0749
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4240
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1625 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.791 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.82
      Log Koc:  1.805 

 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 = 0.276 (BCF = 1.89)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+010  hours   (4.245E+008 days)
    Half-Life from Model Lake : 1.111E+011  hours   (4.631E+009 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       4.31e-005       7.83         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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