ChemSpider 2D Image | N-(4-Fluorophenyl)-N~2~-[2-(1H-indol-3-yl)ethyl]asparagine | C20H20FN3O3

N-(4-Fluorophenyl)-N2-[2-(1H-indol-3-yl)ethyl]asparagine

  • Molecular FormulaC20H20FN3O3
  • Average mass369.389 Da
  • Monoisotopic mass369.148865 Da
  • ChemSpider ID11757301

More details:






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

Asparagine, N-(4-fluorophenyl)-N2-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-(4-Fluorophenyl)-N2-[2-(1H-indol-3-yl)ethyl]asparagine [ACD/IUPAC Name]
N-(4-Fluorophényl)-N2-[2-(1H-indol-3-yl)éthyl]asparagine [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-N2-[2-(1H-indol-3-yl)ethyl]asparagin [German] [ACD/IUPAC Name]
3-[(4-FLUOROPHENYL)CARBAMOYL]-2-{[2-(1H-INDOL-3-YL)ETHYL]AMINO}PROPANOIC ACID
4-(4-fluoroanilino)-2-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoic acid
asparagine, N4-(4-fluorophenyl)-N2-[2-(1H-indol-3-yl)ethyl]-
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD08592640 [MDL number]
N-(4-Fluoro-phenyl)-2-[2-(1H-indol-3-yl)-ethylamino]-succinamic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 676.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.2±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 94 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 269.7±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-015  (Modified Grain method)
    Subcooled liquid VP: 8.54E-012 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):  2.657
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.073E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -18.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2530
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2359  (months      )
   Biowin4 (Primary Survey Model) :   3.8940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0381
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4623
 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):  1.14E-009 Pa (8.54E-012 mm Hg)
  Log Koa (Koawin est  ): 18.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  7.52E+005 
   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 = 333.1783 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.114 Min
   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    :  9144
      Log Koc:  3.961 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+017  hours   (8.299E+015 days)
    Half-Life from Model Lake : 2.173E+018  hours   (9.053E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.84e-008       0.77         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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