ChemSpider 2D Image | SB 328437 | C21H18N2O5

SB 328437

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID8650187

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

247580-43-4 [RN]
L-Phenylalanine, N-(1-naphthalenylcarbonyl)-4-nitro-, methyl ester [ACD/Index Name]
methyl N-(naphthalen-1-ylcarbonyl)-4-nitro-L-phenylalaninate
Methyl N-1-naphthoyl-4-nitro-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-1-naphthoyl-4-nitro-L-phenylalaninat [German] [ACD/IUPAC Name]
MFCD16618397
N-1-Naphtoyl-4-nitro-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
SB 328437
SB-328437
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid methyl ester
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3650
      Chemokine CC Receptors Tocris Bioscience 3650
      Chemokine Receptors Tocris Bioscience 3650
      Potent and selective CCR3 antagonist Tocris Bioscience 3650
      Potent and selective CCR3 antagonist (IC50 = 4 nM). Displays > 2500-fold selectivity over C5aR, LTD4, CCR7, CXCR1 and CXCR2 receptors. Inhibits eotaxin-, eotaxin-2- and MCP-4-induced Ca2+ mobilization (IC50 values are 38, 35 and 20 nM respectively) and inhibits eotaxin-, eotaxin-2- and MCP-4-induced eosinophil chemotaxis with similar potencies. Tocris Bioscience 3650
      Potent and selective CCR3 antagonist (IC50 = 4 nM). Displays > 2500-fold selectivity over C5aR, LTD4, CCR7, CXCR1 and CXCR2 receptors. Inhibits eotaxin-, eotaxin-2- and MCP-4-induced Ca2+ mobilization (IC50 values are 38, 35 and 20 nM respectively) and inhibits eotaxin-, eotaxin-2- and MCP-4-induced eosinophil chemotaxis with similar potencies. Tocris Bioscience 3650

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.6±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 572.17
ACD/KOC (pH 5.5): 3276.71
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 572.16
ACD/KOC (pH 7.4): 3276.68
Polar Surface Area: 101 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 289.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  0.8505
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7014
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1909
 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):  5.69E-008 Pa (4.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.7 
       Octanol/air (Koa) model:  4.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1952 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.251 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    :  3.401E+004
      Log Koc:  4.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.275 (BCF = 188.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+011  hours   (4.979E+009 days)
    Half-Life from Model Lake : 1.304E+012  hours   (5.432E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000153        8.5          1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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