(5Z)-5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1-(2,5-diethoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecular FormulaC₂₆H₂₈N₂O₇
Average mass480.510 Da
Monoisotopic mass480.189636 Da
ChemSpider ID4569742

- Double-bond stereo

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Names and Synonyms

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

(5Z)-5-(3-Allyl-5-ethoxy-4-hydroxybenzyliden)-1-(2,5-diethoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

(5Z)-5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1-(2,5-diethoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

(5Z)-5-(3-Allyl-5-éthoxy-4-hydroxybenzylidène)-1-(2,5-diéthoxyphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

(5Z)-5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1-(2,5-diethoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-hydroxy-5-(2-propen-1-yl)phenyl]methylene]-, (5Z)- [ACD/Index Name]

(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2,5-diethoxyphenyl)-5-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)benzylidene]pyrimidine-2,4,6(1H,3H,5H)-trione

347388-67-4 [RN]

5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1-(2,5-diethoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

5-(3-Allyl-5-ethoxy-4-hydroxy-benzylidene)-1-(2,5-diethoxy-phenyl)-pyrimidine-2,4,6-trione

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:	1.604
Molar Refractivity:	130.6±0.3 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	4.37
ACD/LogD (pH 5.5):	3.33
ACD/BCF (pH 5.5):	198.23
ACD/KOC (pH 5.5):	1523.69
ACD/LogD (pH 7.4):	2.87
ACD/BCF (pH 7.4):	68.90
ACD/KOC (pH 7.4):	529.62
Polar Surface Area:	114 Å²
Polarizability:	51.8±0.5 10^-24cm³
Surface Tension:	52.5±3.0 dyne/cm
Molar Volume:	379.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  794.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-021  (Modified Grain method)
    Subcooled liquid VP: 1.33E-017 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):  0.4956
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.317E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -19.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0850
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9445  (months      )
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0921
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3971
 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):  1.77E-015 Pa (1.33E-017 mm Hg)
  Log Koa (Koawin est  ): 23.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+009 
       Octanol/air (Koa) model:  6.55E+010 
   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 = 210.5752 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  9.284E+004
      Log Koc:  4.968 

 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 = 2.261 (BCF = 182.5)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+018  hours   (8.24E+016 days)
    Half-Life from Model Lake : 2.157E+019  hours   (8.989E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000634        1.06         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.82            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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(5Z)-5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1-(2,5-diethoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

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