ChemSpider 2D Image | 4-{5-[(4-Propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine | C14H15N5O3

4-{5-[(4-Propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC14H15N5O3
  • Average mass301.301 Da
  • Monoisotopic mass301.117493 Da
  • ChemSpider ID588916

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

1,2,5-Oxadiazol-3-amine, 4-[5-[(4-propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
4-{5-[(4-Propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-{5-[(4-Propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-{5-[(4-Propylphénoxy)méthyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-[5-(4-Propyl-phenoxymethyl)-[1,2,4]oxadiazol-3-yl]-furazan-3-ylamine
4-[5-[(4-propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
4-{5-[(4-propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazole-3-ylamine
442870-96-4 [RN]
AC1LDW1J
AGN-PC-0JUSIH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2585/0110159 [DBID]
AG-205/40650546 [DBID]
ZINC00039128 [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: 518.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.6±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.83
    ACD/KOC (pH 5.5): 1668.33
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 222.83
    ACD/KOC (pH 7.4): 1668.33
    Polar Surface Area: 113 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 229.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.54E-007 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):  38.35
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3350.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.798E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.4130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1754
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1719
 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):  6.05E-005 Pa (4.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3610 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  985.6
      Log Koc:  2.994 

 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 = 1.552 (BCF = 35.65)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.886E+009  hours   (2.036E+008 days)
    Half-Life from Model Lake :  5.33E+010  hours   (2.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.59e-006       6.06         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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