ChemSpider 2D Image | Nedocromil | C19H17NO7

Nedocromil

  • Molecular FormulaC19H17NO7
  • Average mass371.341 Da
  • Monoisotopic mass371.100494 Da
  • ChemSpider ID45608

More details:



Featured data source



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

4H-Pyrano[3,2-g]quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl- [ACD/Index Name]
5420
69049-73-6 [RN]
9-Ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]chinolin-2,8-dicarbonsäure [German] [ACD/IUPAC Name]
9-Ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid [ACD/IUPAC Name]
Acide 9-éthyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoléine-2,8-dicarboxylique [French] [ACD/IUPAC Name]
FPL 59002KP
nedocromil [French] [INN]
nedocromilo [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0B535E0BN0 [DBID]
C07255 [DBID]
FPL 59002 [DBID]
FPL-59002 [DBID]
UNII:0B535E0BN0 [DBID]
UNII-0B535E0BN0 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      R01AC07 Wikidata Q416706
      R03BC03 Wikidata Q416706
      S01GX04 Wikidata Q416706
    • Bio Activity:

      Nedocromil is an inhaled anti-inflammatory agent for the preventive management of asthma. MedChem Express
      Nedocromil is an inhaled anti-inflammatory agent for the preventive management of asthma.; IC50 Value: ; Target: Cysteinyl Leukotriene Receptor(CYSLTR); in vitro: ; in vivo: Nedocromil sodium (10(-4) M) decreased LTB4 releasability and intracellular 5-HETE concentrations in zymosan-stimulated AM from asthmatic patients, and was shown to decrease the LTC4 or LTE4-promoted formation of LTB4 and 5-HETE [1]. MedChem Express HY-13448
      Nedocromil is an inhaled anti-inflammatory agent for the preventive management of asthma.;IC50 Value: ;Target: Cysteinyl Leukotriene Receptor(CYSLTR);In vitro: ;In vivo: Nedocromil sodium (10(-4) M) decreased LTB4 releasability and intracellular 5-HETE concentrations in zymosan-stimulated AM from asthmatic patients, and was shown to decrease the LTC4 or LTE4-promoted formation of LTB4 and 5-HETE [1]. Eight atopic asthmatic subjects inhaled nedocromil or placebo before the AMP challenge. Spirometry and FE(NO) were measured at intervals over a 24-h period. Nedocromil gave partial protection against this decrease in FE(NO). The time-FE(NO) curve (AUC(0-24)) differed significantly between nedocromil and placebo: 2.7% (-3.6 to -9) vs. -6.6% (-12 to -1.3) FE(NO) changes h(-1), P < 0.002, respectively. Nedocromil protected against AMP-induced bronchoconstriction (AMP PC(20)) [nedocromil 182 (72.5-291) mg mL(-1) vs. placebo 21.7 (10.7-33) mg mL(-1), P < 0.002] [2]. Nedocromil sodium relie MedChem Express HY-13448
      Others MedChem Express HY-13448

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

Density: 1.5±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.2±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 252.2±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) =  2.27
    Log Kow (Exper. database match) =  2.22
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    MP  (exp database):  299 dec deg C
    Subcooled liquid VP: 1.65E-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):  145
       log Kow used: 2.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.852E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (exp database)
  Log Kaw used:  -17.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.2173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9424
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 19.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  1.46E+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 =  29.7803 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   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    :  32.44
      Log Koc:  1.511 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.22 (expkow database)

 Volatilization from Water:
    Henry LC:  6.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+016  hours   (6.883E+014 days)
    Half-Life from Model Lake : 1.802E+017  hours   (7.509E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.11e-008       6.49         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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