ChemSpider 2D Image | N-Ethyl-N-{2-[({3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)methyl]benzyl}ethanaminium | C23H28FN4O2

N-Ethyl-N-{2-[({3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)methyl]benzyl}ethanaminium

  • Molecular FormulaC23H28FN4O2
  • Average mass411.492 Da
  • Monoisotopic mass411.219086 Da
  • ChemSpider ID7364440

  • Charge - Charge

More details:

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

Benzenemethanaminium, N,N-diethyl-2-[[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-oxopropyl]amino]methyl]- [ACD/Index Name]
N-Ethyl-N-{2-[({3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)methyl]benzyl}ethanaminium [ACD/IUPAC Name]
N-Éthyl-N-{2-[({3-[3-(4-fluorophényl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)méthyl]benzyl}éthanaminium [French] [ACD/IUPAC Name]
N-Ethyl-N-{2-[({3-[3-(4-fluorphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)methyl]benzyl}ethanaminium [German] [ACD/IUPAC Name]

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

ZINC07946907 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 13.46
Polar Surface Area: 72 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  2.054
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.180E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -14.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1983
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5012  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4022
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7877
 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):  6.33E-008 Pa (4.75E-010 mm Hg)
  Log Koa (Koawin est  ): 18.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.4 
       Octanol/air (Koa) model:  3.27E+005 
   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 = 117.8745 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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    :  1.273E+006
      Log Koc:  6.105 

 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 = 2.103 (BCF = 126.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+013  hours   (6.178E+011 days)
    Half-Life from Model Lake : 1.618E+014  hours   (6.74E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       4.31e-007       2.18         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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