ChemSpider 2D Image | (5Z)-1-(4-Bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H16BrN3O3

(5Z)-1-(4-Bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H16BrN3O3
  • Average mass402.242 Da
  • Monoisotopic mass401.037506 Da
  • ChemSpider ID1134788

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-(4-Bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-(4-Bromophényl)-5-[(1,2,5-triméthyl-1H-pyrrol-3-yl)méthylène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5Z)-1-(4-Bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-1-(4-Bromphenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylen]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-3-(4-Bromophenyl)-6-hydroxy-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]pyrimidine-2,4(3H,5H)-dione
2,4(3H,5H)-pyrimidinedione, 3-(4-bromophenyl)-6-hydroxy-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-, (5Z)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-, (5Z)- [ACD/Index Name]
(5E)-1-(4-bromophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylene]barbituric acid
(5Z)-1-(4-bromophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01194345 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 98.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.21
    ACD/KOC (pH 5.5): 778.76
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 41.26
    ACD/KOC (pH 7.4): 416.18
    Polar Surface Area: 71 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 264.9±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-016  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  5.292
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0246  (months      )
   Biowin4 (Primary Survey Model) :   2.9768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1872
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5377
 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):  9.79E-011 Pa (7.34E-013 mm Hg)
  Log Koa (Koawin est  ): 17.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+004 
       Octanol/air (Koa) model:  6.43E+004 
   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 = 212.0533 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  3724
      Log Koc:  3.571 

 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 = 1.778 (BCF = 60)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.576E+012  hours   (3.157E+011 days)
    Half-Life from Model Lake : 8.265E+013  hours   (3.444E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00191         1.11         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.434           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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