ChemSpider 2D Image | Apafant | C22H22ClN5O2S

Apafant

  • Molecular FormulaC22H22ClN5O2S
  • Average mass455.960 Da
  • Monoisotopic mass455.118286 Da
  • ChemSpider ID59298

More details:

Featured data source
The Merck Index Online

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

105219-56-5 [RN]
1-Propanone, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)- [ACD/Index Name]
3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
3-[4-(2-Chlorophényl)-9-méthyl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-2-yl]-1-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
3-[4-(2-Chlorphenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
4-[3-[4-(2-chlorophenyl)-9-methyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-oxopropyl]morpholine
apafant [Spanish] [INN]
apafant [French] [INN]
Apafant [INN] [USAN]
More...

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

6369 [DBID]
WEB 2086 [DBID]
BRN 4302553 [DBID]
D01652 [DBID]
DE-081 [DBID]
WEB-2086 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 2339
      Soluble to 100 mM in DMSO and to 100 mM in ethanol with gentle warming Tocris Bioscience 2339
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2339
      Platelet-activating Factor (PAF) Receptors Tocris Bioscience 2339
      Potent PAF receptor antagonist Tocris Bioscience 2339
      Potent, selective platelet-activating factor (PAF) receptor antagonist (Ki = 16.3 nM). Displays anti-inflammatory, antiangiogenic and anticancer activity. Inhibits growth and proliferation of MCF-7 br east cancer cells. Tocris Bioscience 2339
      Potent, selective platelet-activating factor (PAF) receptor antagonist (Ki = 16.3 nM). Displays anti-inflammatory, antiangiogenic and anticancer activity. Inhibits growth and proliferation of MCF-7 breast cancer cells. Tocris Bioscience 2339

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

Density: 1.5±0.1 g/cm3
Boiling Point: 720.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.4±35.7 °C
Index of Refraction: 1.734
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.47
ACD/KOC (pH 5.5): 312.35
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.50
ACD/KOC (pH 7.4): 312.91
Polar Surface Area: 101 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 306.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.8322
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.940E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -17.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3202
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7724  (months      )
   Biowin4 (Primary Survey Model) :   3.0832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4106
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8234
 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):  6.59E-009 Pa (4.94E-011 mm Hg)
  Log Koa (Koawin est  ): 20.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  455 
       Octanol/air (Koa) model:  4.54E+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 = 100.4123 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 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    :  2.167E+006
      Log Koc:  6.336 

 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 = 1.198 (BCF = 15.78)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.206E+016  hours   (1.336E+015 days)
    Half-Life from Model Lake : 3.497E+017  hours   (1.457E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       7.4e-009        2.56         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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