ChemSpider 2D Image | SB 297006 | C18H18N2O5

SB 297006

  • Molecular FormulaC18H18N2O5
  • Average mass342.346 Da
  • Monoisotopic mass342.121582 Da
  • ChemSpider ID8016686
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

58816-69-6 [RN]
ETHYL (2S)-3-(4-NITROPHENYL)-2-(PHENYLFORMAMIDO)PROPANOATE
Ethyl N-benzoyl-4-nitro-L-phenylalaninate [ACD/IUPAC Name]
Ethyl-N-benzoyl-4-nitro-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-benzoyl-4-nitro-, ethyl ester [ACD/Index Name]
MFCD19690954
N-Benzoyl-4-nitro-L-phénylalaninate d'éthyle [French] [ACD/IUPAC Name]
N-Benzoyl-4-nitro-L-phenylalanine ethyl ester
SB 297006
(S)-2-Benzoylamino-3-(4-nitro-phenyl)-propionic acid ethyl ester
More...

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

UN3462 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4213
      Chemokine CC Receptors Tocris Bioscience 4213
      Chemokine Receptors Tocris Bioscience 4213
      Potent and selective CCR3 antagonist Tocris Bioscience 4213
      Potent and selective CCR3 antagonist (IC50 = 39 nM). Displays 250-fold selectivity for CCR3 over other chemokine receptors, including CXCR1, CXCR2, CCR1 and CCR7 (IC50 >27 ?M). Inhibits calcium mobili zation induced by MCP-4, eotaxin-2 and eotaxin in RBL-2H3 cells transfected with CCR3 (IC50 values are 80, 90 and 210 nM respectively). Tocris Bioscience 4213
      Potent and selective CCR3 antagonist (IC50 = 39 nM). Displays 250-fold selectivity for CCR3 over other chemokine receptors, including CXCR1, CXCR2, CCR1 and CCR7 (IC50 >27 ?M). Inhibits calcium mobilization induced by MCP-4, eotaxin-2 and eotaxin in RBL-2H3 cells transfected with CCR3 (IC50 values are 80, 90 and 210 nM respectively). Tocris Bioscience 4213
      Potent and selective CCR3 antagonist (IC50 = 39 nM). Displays 250-fold selectivity for CCR3 over other chemokine receptors, including CXCR1, CXCR2, CCR1 and CCR7 (IC50 >27 muM). Inhibits calcium mobilization induced by MCP-4, eotaxin-2 and eotaxin in RBL-2H3 cells transfected with CCR3 (IC50 values are 80, 90 and 210 nM respectively). Tocris Bioscience 4213

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.22
ACD/KOC (pH 5.5): 1001.42
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.22
ACD/KOC (pH 7.4): 1001.42
Polar Surface Area: 101 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 272.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  5.413
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7559
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  70 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7264 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5534
      Log Koc:  3.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.748 (BCF = 55.93)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.333E+009  hours   (3.472E+008 days)
    Half-Life from Model Lake : 9.091E+010  hours   (3.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       8.91e-005       18.7         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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