ChemSpider 2D Image | (5Z)-5-[(1-Acetyl-1H-indol-3-yl)methylene]-1-(2-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H17N3O5

(5Z)-5-[(1-Acetyl-1H-indol-3-yl)methylene]-1-(2-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID941275

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(1-Acetyl-1H-indol-3-yl)methylen]-1-(2-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-5-[(1-Acetyl-1H-indol-3-yl)methylene]-1-(2-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-5-[(1-Acétyl-1H-indol-3-yl)méthylène]-1-(2-méthoxyphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(1-acetyl-1H-indol-3-yl)methylene]-1-(2-methoxyphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[(1-acetylindol-3-yl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
1-acetyl-3-{[1-(2-methoxyphenyl)-2,4,6-trioxo(1,3-dihydropyrimidin-5-ylidene)]methyl}indole
5-[(1-Acetyl-1H-indol-3-yl)methylene]-1-(2-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

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

BAS 00519229 [DBID]
ZINC00830928 [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: 1.669
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.73
ACD/KOC (pH 5.5): 271.41
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 8.32
ACD/KOC (pH 7.4): 127.38
Polar Surface Area: 98 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 292.6±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-018  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  228
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.890E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -17.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.3843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2496  (months      )
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2118
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0774
 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):  9.49E-013 Pa (7.12E-015 mm Hg)
  Log Koa (Koawin est  ): 19.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+006 
       Octanol/air (Koa) model:  3.08E+006 
   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 = 168.6101 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 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
   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    :  1333
      Log Koc:  3.125 

 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 = 0.298 (BCF = 1.987)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.023E+016  hours   (1.26E+015 days)
    Half-Life from Model Lake : 3.298E+017  hours   (1.374E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       0.000131        1.36         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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