ChemSpider 2D Image | 4-Amino-N-{2-[({2-[(2-fluorobenzyl)oxy]-1-naphthyl}methyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide | C23H22FN5O3

4-Amino-N-{2-[({2-[(2-fluorobenzyl)oxy]-1-naphthyl}methyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide

  • Molecular FormulaC23H22FN5O3
  • Average mass435.451 Da
  • Monoisotopic mass435.170654 Da
  • ChemSpider ID1441804

More details:

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

1,2,5-Oxadiazole-3-carboxamide, 4-amino-N-[2-[[[2-[(2-fluorophenyl)methoxy]-1-naphthalenyl]methyl]amino]ethyl]- [ACD/Index Name]
4-Amino-furazan-3-carboxylic acid (2-{[2-(2-fluoro-benzyloxy)-naphthalen-1-ylmethyl]-amino}-ethyl)-amide
4-Amino-N-{2-[({2-[(2-fluorbenzyl)oxy]-1-naphthyl}methyl)amino]ethyl}-1,2,5-oxadiazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Amino-N-{2-[({2-[(2-fluorobenzyl)oxy]-1-naphthyl}methyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide [ACD/IUPAC Name]
4-Amino-N-{2-[({2-[(2-fluorobenzyl)oxy]-1-naphtyl}méthyl)amino]éthyl}-1,2,5-oxadiazole-3-carboxamide [French] [ACD/IUPAC Name]
4-Amino-furazan-3-carboxylic acid (2-{[2-(2-fluoro-benzyloxy)-naphthalen-1-ylmethyl]-amino}-ethyl)-amide
4-amino-N-[2-[[2-(2-fluorobenzyl)oxy-1-naphthyl]methylamino]ethyl]furazan-3-carboxamide;hydrochloride
4-amino-N-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
4-amino-N-{2-[({2-[(2-fluorobenzyl)oxy]naphthalen-1-yl}methyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide
880807-65-8 [RN]
More...

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

AN-465/42784208 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 6.48
    ACD/KOC (pH 5.5): 38.35
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 249.30
    ACD/KOC (pH 7.4): 1476.50
    Polar Surface Area: 115 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 326.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-015  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  0.2572
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -19.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0076
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6071  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5713
 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):  6.75E-010 Pa (5.06E-012 mm Hg)
  Log Koa (Koawin est  ): 23.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+003 
       Octanol/air (Koa) model:  2.45E+011 
   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 = 221.3325 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 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    :  9.482E+004
      Log Koc:  4.977 

 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 = 2.775 (BCF = 596.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+018  hours   (6.411E+016 days)
    Half-Life from Model Lake : 1.679E+019  hours   (6.994E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       4.43e-010       1.16         1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.56            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement