Found 443 results

Search term: MF = 'C_{29}H_{24}FN_{3}O_{4}'
ChemSpider 2D Image | (5Z)-5-{[1-(4-Fluorobenzyl)-2,5-dimethyl-1H-indol-3-yl]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C29H24FN3O4

(5Z)-5-{[1-(4-Fluorobenzyl)-2,5-dimethyl-1H-indol-3-yl]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC29H24FN3O4
  • Average mass497.517 Da
  • Monoisotopic mass497.175079 Da
  • ChemSpider ID1092990

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-{[1-(4-Fluorbenzyl)-2,5-dimethyl-1H-indol-3-yl]methylen}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-5-{[1-(4-Fluorobenzyl)-2,5-dimethyl-1H-indol-3-yl]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-5-{[1-(4-Fluorobenzyl)-2,5-diméthyl-1H-indol-3-yl]méthylène}-1-(4-méthoxyphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-indol-3-yl]methylene]-1-(4-methoxyphenyl)-, (5Z)- [ACD/Index Name]
5-[1-(4-Fluoro-benzyl)-2,5-dimethyl-1H-indol-3-ylmethylene]-1-(4-methoxy-phenyl)-pyrimidine-2,4,6-trione

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 137.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2988.06
ACD/KOC (pH 5.5): 10667.30
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1690.41
ACD/KOC (pH 7.4): 6034.73
Polar Surface Area: 81 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 381.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  821.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-020  (Modified Grain method)
    Subcooled liquid VP: 8.53E-017 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):  0.01511
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.192E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -17.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0581
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4849  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4312
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9396
 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):  1.14E-014 Pa (8.53E-017 mm Hg)
  Log Koa (Koawin est  ): 22.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+008 
       Octanol/air (Koa) model:  8.75E+009 
   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 = 227.9056 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 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    :  1.266E+006
      Log Koc:  6.103 

 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 = 3.530 (BCF = 3388)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.16E+015  hours   (2.567E+014 days)
    Half-Life from Model Lake :  6.72E+016  hours   (2.8E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00372         1.04         1000       
   Water     2.44            4.32e+003    1000       
   Soil      64.6            8.64e+003    1000       
   Sediment  33              3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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