Found 31 results

Search term: MF = 'C_{27}H_{23}ClF_{3}N_{3}O'
ChemSpider 2D Image | 1-{4-[8-Chloro-3-(trifluoromethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinyl}-2-(4-pyridinyl)ethanone | C27H23ClF3N3O

1-{4-[8-Chloro-3-(trifluoromethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinyl}-2-(4-pyridinyl)ethanone

  • Molecular FormulaC27H23ClF3N3O
  • Average mass497.939 Da
  • Monoisotopic mass497.148163 Da
  • ChemSpider ID9014334

More details:

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

1-{4-[8-Chlor-3-(trifluormethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yliden]-1-piperidinyl}-2-(4-pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-{4-[8-Chloro-3-(trifluoromethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinyl}-2-(4-pyridinyl)ethanone [ACD/IUPAC Name]
1-{4-[8-Chloro-3-(trifluorométhyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidène]-1-pipéridinyl}-2-(4-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-{4-[8-chloro-3-(trifluoromethyl)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]piperidin-1-yl}-2-(pyridin-4-yl)ethanone
Ethanone, 1-[4-[8-chloro-5,6-dihydro-3-(trifluoromethyl)-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinyl]-2-(4-pyridinyl)- [ACD/Index Name]
1-[4-(8-Chloro-3-trifluoromethyl-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-2-pyridin-4-yl-ethanone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345097/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 7015.71
ACD/KOC (pH 5.5): 16465.63
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13056.22
ACD/KOC (pH 7.4): 30642.51
Polar Surface Area: 46 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 368.1±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  0.01277
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.107E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -14.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1273
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6721  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6519  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6655
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5562
 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):  5.29E-008 Pa (3.97E-010 mm Hg)
  Log Koa (Koawin est  ): 20.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.7 
       Octanol/air (Koa) model:  6.08E+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 = 128.9706 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  3.106E+008
      Log Koc:  8.492 

 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 = 3.765 (BCF = 5817)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.097E+013  hours   (8.738E+011 days)
    Half-Life from Model Lake : 2.288E+014  hours   (9.532E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       2.56e-007       0.0255       1000       
   Water     1.46            4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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