ChemSpider 2D Image | 7316 | C18H18Cl2N2O3

7316

  • Molecular FormulaC18H18Cl2N2O3
  • Average mass381.253 Da
  • Monoisotopic mass380.069458 Da
  • ChemSpider ID136184

More details:






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

144035-83-6 [RN]
3-(Cyclopentyloxy)-N-(3,5-dichlor-4-pyridinyl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
3-(Cyclopentyloxy)-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide [ACD/IUPAC Name]
3-(Cyclopentyloxy)-N-(3,5-dichloro-4-pyridinyl)-4-méthoxybenzamide [French] [ACD/IUPAC Name]
3-(cyclopentyloxy)-N-(3,5-dichloro-4-pyridyl)-4-methoxybenzamide
3-(Cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide
7316
Benzamide, 3-(cyclopentyloxy)-N-(3,5-dichloro-4-pyridinyl)-4-methoxy- [ACD/Index Name]
Piclamilast
WM58D7C3ZT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RP 73401 [DBID]
RP-73401 [DBID]
RPR 73401 [DBID]
RPR-73401 [DBID]
ZINC00598965 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(cyclopentyloxy)-4-methoxybenzoic acid with the primary amino group of 3,5-dichloropyridin-4-amine. ChEBI CHEBI:47619
    • Bio Activity:

      Enzymes Tocris Bioscience 4525
      Phosphodiesterases Tocris Bioscience 4525
      Potent and selective inhibitor of phosphodiesterase (PDE) 4 (IC50 = 1 nM at PDE4 from human neutrophils). Displays >19,000-fold selectivity over other PDE isoenzymes. Exhibits anti-inflammatory effect s in models of allergic inflammation. Also inhibits LTB4 synthesis in human neutrophils (IC50 = 2 nM). Tocris Bioscience 4525
      Potent and selective inhibitor of phosphodiesterase (PDE) 4 (IC50 = 1 nM at PDE4 from human neutrophils). Displays >19,000-fold selectivity over other PDE isoenzymes. Exhibits anti-inflammatory effects in models of allergic inflammation. Also inhibits LTB4 synthesis in human neutrophils (IC50 = 2 nM). Tocris Bioscience 4525
      Potent and selective PDE4 inhibitor Tocris Bioscience 4525
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 447.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1143.97
ACD/KOC (pH 5.5): 5380.29
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1139.87
ACD/KOC (pH 7.4): 5361.03
Polar Surface Area: 60 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 278.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 8.97E-009 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):  2.988
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5206
   Biowin2 (Non-Linear Model)     :   0.2919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2067
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5366
 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):  1.2E-006 Pa (8.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  6.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9578 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6070
      Log Koc:  3.783 

 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 = 2.119 (BCF = 131.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.715E+011  hours   (1.131E+010 days)
    Half-Life from Model Lake : 2.962E+012  hours   (1.234E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.07e-006       7.79         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr




                    

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