ChemSpider 2D Image | 5-{(E)-[(4-Bromo-2-methylphenyl)imino]methyl}-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C18H14BrN3O2S

5-{(E)-[(4-Bromo-2-methylphenyl)imino]methyl}-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC18H14BrN3O2S
  • Average mass416.292 Da
  • Monoisotopic mass414.998993 Da
  • ChemSpider ID2996711

  • Double-bond stereo - Double-bond stereo

More details:

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

4,6(1H,5H)-Pyrimidinedione, 5-[(E)-[(4-bromo-2-methylphenyl)imino]methyl]dihydro-1-phenyl-2-thioxo- [ACD/Index Name]
5-{(E)-[(4-Brom-2-methylphenyl)imino]methyl}-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-{(E)-[(4-Bromo-2-methylphenyl)imino]methyl}-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-{(E)-[(4-Bromo-2-méthylphényl)imino]méthyl}-1-phényl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-[(1E)-2-(4-bromo-2-methylphenyl)-2-azavinyl]-1-phenyl-2-thioxo-1,3,5-trihydropyrimidine-4,6-dione
5-{[(4-bromo-2-methylphenyl)imino]methyl}-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

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: 1.693
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.77
Polar Surface Area: 94 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 271.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-015  (Modified Grain method)
    Subcooled liquid VP: 5.87E-012 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):  1.491
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9820  (months      )
   Biowin4 (Primary Survey Model) :   3.4408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3431
 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):  7.83E-010 Pa (5.87E-012 mm Hg)
  Log Koa (Koawin est  ): 12.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+003 
       Octanol/air (Koa) model:  0.796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4759 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3076
      Log Koc:  3.488 

 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 = 2.196 (BCF = 156.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+007  hours   (1.147E+006 days)
    Half-Life from Model Lake : 3.003E+008  hours   (1.251E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.141           8.42         1000       
   Water     12.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  2               1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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