(5E)-1-(3,5-Dimethylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecular FormulaC₂₁H₂₁N₃O₅
Average mass395.409 Da
Monoisotopic mass395.148132 Da
ChemSpider ID1467972

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

(5E)-1-(3,5-Dimethylphenyl)-2-hydroxy-5-{[5-(morpholin-4-yl)-2-furyl]methylene}pyrimidine-4,6(1H,5H)-dione

(5E)-1-(3,5-Dimethylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

(5E)-1-(3,5-Dimethylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

(5E)-1-(3,5-Diméthylphényl)-5-{[5-(4-morpholinyl)-2-furyl]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

(5E)-1-(3,5-Dimethylphenyl)-5-{[5-(morpholin-4-yl)-2-furyl]methylene}pyrimidine-2,4,6(1H,3H,5H)-trione

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(3,5-dimethylphenyl)-5-[[5-(4-morpholinyl)-2-furanyl]methylene]-, (5E)- [ACD/Index Name]

4,6(1H,5H)-pyrimidinedione, 1-(3,5-dimethylphenyl)-2-hydroxy-5-[[5-(4-morpholinyl)-2-furanyl]methylene]-, (5E)-

(5E)-1-(3,5-dimethylphenyl)-2-hydroxy-5-{[5-(morpholin-4-yl)furan-2-yl]methylidene}pyrimidine-4,6(1H,5H)-dione

(5E)-1-(3,5-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3,5-dimethylphenyl)-5-{[5-(morpholin-4-yl)furan-2-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione

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

BIM-0044282.P001 [DBID]

ZINC02285263 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.631
Molar Refractivity:	104.6±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.34
ACD/LogD (pH 5.5):	1.32
ACD/BCF (pH 5.5):	5.92
ACD/KOC (pH 5.5):	123.58
ACD/LogD (pH 7.4):	0.94
ACD/BCF (pH 7.4):	2.46
ACD/KOC (pH 7.4):	51.36
Polar Surface Area:	92 Å²
Polarizability:	41.5±0.5 10^-24cm³
Surface Tension:	57.8±3.0 dyne/cm
Molar Volume:	293.7±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-013 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):  57.38
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.873E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1160
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9122  (months      )
   Biowin4 (Primary Survey Model) :   2.8424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3385
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2703
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 18.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  5.85E+005 
   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 = 286.7363 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.858 Min
   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    :  1548
      Log Koc:  3.190 

 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 = 0.883 (BCF = 7.638)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.866E+014  hours   (4.111E+013 days)
    Half-Life from Model Lake : 1.076E+016  hours   (4.485E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000152        0.838        1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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(5E)-1-(3,5-Dimethylphenyl)-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

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