ChemSpider 2D Image | (5Z)-1-(4-Bromophenyl)-5-(2-furylmethylene)-3-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C21H13BrN2O3S

(5Z)-1-(4-Bromophenyl)-5-(2-furylmethylene)-3-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC21H13BrN2O3S
  • Average mass453.309 Da
  • Monoisotopic mass451.983032 Da
  • ChemSpider ID1551796

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-(4-Bromophenyl)-5-(2-furylmethylene)-3-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
(5Z)-1-(4-Bromophényl)-5-(2-furylméthylène)-3-phényl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
(5Z)-1-(4-Bromphenyl)-5-(2-furylmethylen)-3-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione, 1-(4-bromophenyl)-5-(2-furanylmethylene)dihydro-3-phenyl-2-thioxo-, (5Z)- [ACD/Index Name]
414908-02-4 [RN]

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

ZINC00756390 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 560.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.0±32.9 °C
Index of Refraction: 1.760
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.36
ACD/KOC (pH 5.5): 1787.44
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.36
ACD/KOC (pH 7.4): 1787.44
Polar Surface Area: 86 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 82.4±5.0 dyne/cm
Molar Volume: 272.8±5.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.0549
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -8.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9750  (months      )
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1116
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3002
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 13.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  6.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6969 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 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    :  2.153E+004
      Log Koc:  4.333 

 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 = 3.279 (BCF = 1900)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.099E+006  hours   (3.791E+005 days)
    Half-Life from Model Lake : 9.926E+007  hours   (4.136E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0491          3.04         1000       
   Water     7.38            1.44e+003    1000       
   Soil      60.1            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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