ChemSpider 2D Image | 1-(2-{4-[6-Chloro-3-(4-fluorophenyl)-1H-indol-1-yl]-1-piperidinyl}ethyl)-2-imidazolidinone | C24H26ClFN4O

1-(2-{4-[6-Chloro-3-(4-fluorophenyl)-1H-indol-1-yl]-1-piperidinyl}ethyl)-2-imidazolidinone

  • Molecular FormulaC24H26ClFN4O
  • Average mass440.941 Da
  • Monoisotopic mass440.177917 Da
  • ChemSpider ID8270358

More details:

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

1-(2-{4-[6-Chlor-3-(4-fluorphenyl)-1H-indol-1-yl]-1-piperidinyl}ethyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(2-{4-[6-Chloro-3-(4-fluorophenyl)-1H-indol-1-yl]-1-piperidinyl}ethyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(2-{4-[6-Chloro-3-(4-fluorophényl)-1H-indol-1-yl]-1-pipéridinyl}éthyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(2-{4-[6-chloro-3-(4-fluorophenyl)-1H-indol-1-yl]piperidin-1-yl}ethyl)imidazolidin-2-one
2-Imidazolidinone, 1-[2-[4-[6-chloro-3-(4-fluorophenyl)-1H-indol-1-yl]-1-piperidinyl]ethyl]- [ACD/Index Name]
1-(2-{4-[6-Chloro-3-(4-fluoro-phenyl)-indol-1-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
1-(2-{4-[6-CHLORO-3-(4-FLUOROPHENYL)INDOL-1-YL]PIPERIDIN-1-YL}ETHYL)IMIDAZOLIDIN-2-ONE
141306-30-1 [RN]
2-imidazolidinone,1-[2-[4-[6-chloro-3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL422130/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.8±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 14.42
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 150.10
ACD/KOC (pH 7.4): 608.04
Polar Surface Area: 41 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 322.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.95E-011 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):  0.1254
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.783E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6601
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3564  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0331
 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):  6.6E-009 Pa (4.95E-011 mm Hg)
  Log Koa (Koawin est  ): 19.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  455 
       Octanol/air (Koa) model:  2.11E+007 
   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 = 180.9457 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 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    :  9.43E+006
      Log Koc:  6.975 

 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 = 3.026 (BCF = 1061)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.241E+013  hours   (2.6E+012 days)
    Half-Life from Model Lake : 6.808E+014  hours   (2.837E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       9.53e-007       1.42         1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement