Found 1 result

Search term: YLMIDGSHFPIZFH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-(4-Fluorophenyl)-2-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methylene)-1,3-cyclohexanedione | C24H23FN2O2

5-(4-Fluorophenyl)-2-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methylene)-1,3-cyclohexanedione

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID3138954

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 5-(4-fluorophenyl)-2-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methylene]- [ACD/Index Name]
5-(4-Fluorophenyl)-2-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methylene)-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(4-Fluorophényl)-2-({[2-(2-méthyl-1H-indol-3-yl)éthyl]amino}méthylène)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-(4-Fluorophenyl)-2-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methylene)cyclohexane-1,3-dione
5-(4-Fluorphenyl)-2-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methylen)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-(4-fluorophenyl)-2-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methylene)cyclohexane-1,3-dione
5-(4-fluorophenyl)-2-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
5-(4-fluorophenyl)-2-({[2-(2-methylindol-3-yl)ethyl]amino}methylene)cyclohexane-1,3-dione
5-(4-Fluoro-phenyl)-2-{[2-(2-methyl-1H-indol-3-yl)-ethylamino]-methylene}-cyclohexane-1,3-dione
516456-79-4 [RN]
More...

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

A2987/0125832 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.5±31.5 °C
    Index of Refraction: 1.678
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1405.09
    ACD/KOC (pH 5.5): 6228.28
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1409.12
    ACD/KOC (pH 7.4): 6246.12
    Polar Surface Area: 62 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 299.8±3.0 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.73E-010 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):  33.05
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -15.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6843  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0265
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3963
 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):  1.03E-007 Pa (7.73E-010 mm Hg)
  Log Koa (Koawin est  ): 19.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  3.8E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.4306 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.377 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.172E+005
      Log Koc:  5.337 

 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 = 2.035 (BCF = 108.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+014  hours   (8.608E+012 days)
    Half-Life from Model Lake : 2.254E+015  hours   (9.391E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.84e-008       0.775        1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement