ChemSpider 2D Image | (5E)-5-{[1-(4-Bromophenyl)-1H-pyrrol-2-yl]methylene}-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H14BrN3O3

(5E)-5-{[1-(4-Bromophenyl)-1H-pyrrol-2-yl]methylene}-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H14BrN3O3
  • Average mass436.258 Da
  • Monoisotopic mass435.021851 Da
  • ChemSpider ID4506749

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-{[1-(4-Bromophenyl)-1H-pyrrol-2-yl]methylene}-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-5-{[1-(4-Bromophényl)-1H-pyrrol-2-yl]méthylène}-1-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-5-{[1-(4-Bromphenyl)-1H-pyrrol-2-yl]methylen}-1-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylene]-1-phenyl-, (5E)- [ACD/Index Name]

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

ZINC01182299 [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: 1.694
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 559.14
ACD/KOC (pH 5.5): 3213.11
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 302.86
ACD/KOC (pH 7.4): 1740.43
Polar Surface Area: 71 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 287.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-017  (Modified Grain method)
    Subcooled liquid VP: 2.26E-014 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):  2.552
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -18.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1211  (months      )
   Biowin4 (Primary Survey Model) :   3.0697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3142
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1644
 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):  3.01E-012 Pa (2.26E-014 mm Hg)
  Log Koa (Koawin est  ): 21.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+005 
       Octanol/air (Koa) model:  6.05E+008 
   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 = 128.4498 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 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    :  3.178E+004
      Log Koc:  4.502 

 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 = 1.872 (BCF = 74.5)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.635E+016  hours   (2.348E+015 days)
    Half-Life from Model Lake : 6.148E+017  hours   (2.562E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.08e-005       1.73         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement