ChemSpider 2D Image | 5-(5-Phenyl-furan-2-ylmethylene)-pyrimidine-2,4,6-trione | C15H10N2O4

5-(5-Phenyl-furan-2-ylmethylene)-pyrimidine-2,4,6-trione

  • Molecular FormulaC15H10N2O4
  • Average mass282.251 Da
  • Monoisotopic mass282.064056 Da
  • ChemSpider ID1721203

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(5-phenyl-2-furanyl)methylene]- [ACD/Index Name]
5-(5-Phenyl-furan-2-ylmethylene)-pyrimidine-2,4,6-trione
5-[(5-Phenyl-2-furyl)methylen]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[(5-Phenyl-2-furyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[(5-Phényl-2-furyl)méthylène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[(5-Phenyl-2-furyl)methylene]pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(5-phenyl-2-furanyl)methylene]- (en)
301203-47-4 [RN]
5-[(5-phenyl-2-furyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione
5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
More...

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

AG-690/33778012 [DBID]
BAS 00157318 [DBID]
ChemDiv3_000384 [DBID]
ZINC03019043 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.42
ACD/KOC (pH 5.5): 209.06
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 55.87
Polar Surface Area: 88 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 203.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-015  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  353.1
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.974E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7413
   Biowin2 (Non-Linear Model)     :   0.6899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 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):  5.97E-010 Pa (4.48E-012 mm Hg)
  Log Koa (Koawin est  ): 16.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E+003 
       Octanol/air (Koa) model:  3.87E+003 
   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 =  82.1803 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2922
      Log Koc:  3.466 

 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 = 0.782 (BCF = 6.057)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.452E+012  hours   (3.105E+011 days)
    Half-Life from Model Lake : 8.129E+013  hours   (3.387E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000517        2.52         1000       
   Water     24.4            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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