(5E)-1-(2,4-Dimethoxyphenyl)-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

Molecular FormulaC₂₄H₂₂N₄O₄S
Average mass462.521 Da
Monoisotopic mass462.136169 Da
ChemSpider ID879310

- 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-(2,4-Dimethoxyphenyl)-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylen}-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]

(5E)-1-(2,4-Dimethoxyphenyl)-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]

(5E)-1-(2,4-Diméthoxyphényl)-5-{[2,5-diméthyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]méthylène}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]

(5E)-1-(2,4-Dimethoxyphenyl)-5-{[2,5-dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

4,6(1H,5H)-Pyrimidinedione, 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene]dihydro-2-thioxo-, (5E)- [ACD/Index Name]

(5E)-1-(2,4-dimethoxyphenyl)-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-{[2,5-dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-{[2,5-dimethyl-1-(pyridin-4-yl)-1H-pyrrol-3-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

1-(2,4-Dimethoxy-phenyl)-5-(2,5-dimethyl-1-pyridin-4-yl-1H-pyrrol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione

593272-85-6 [RN]

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

AN-648/41666232 [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:	1.657
Molar Refractivity:	128.0±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.26
ACD/LogD (pH 5.5):	1.92
ACD/BCF (pH 5.5):	13.30
ACD/KOC (pH 5.5):	167.49
ACD/LogD (pH 7.4):	0.58
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	7.74
Polar Surface Area:	118 Å²
Polarizability:	50.8±0.5 10^-24cm³
Surface Tension:	48.3±7.0 dyne/cm
Molar Volume:	348.3±7.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-018  (Modified Grain method)
    Subcooled liquid VP: 9.93E-015 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):  0.4743
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.863E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -19.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1662
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1020
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0422
 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):  1.32E-012 Pa (9.93E-015 mm Hg)
  Log Koa (Koawin est  ): 23.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+006 
       Octanol/air (Koa) model:  2.64E+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 = 218.0764 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  1.841E+004
      Log Koc:  4.265 

 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 = 2.382 (BCF = 240.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.523E+017  hours   (2.301E+016 days)
    Half-Life from Model Lake : 6.025E+018  hours   (2.51E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       9.32e-007       1.08         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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(5E)-1-(2,4-Dimethoxyphenyl)-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

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