ChemSpider 2D Image | 5-[5-(3,4-Dimethoxyphenyl)-1,2-oxazol-3-yl]-1,3,4-oxadiazol-2-amine | C13H12N4O4

5-[5-(3,4-Dimethoxyphenyl)-1,2-oxazol-3-yl]-1,3,4-oxadiazol-2-amine

  • Molecular FormulaC13H12N4O4
  • Average mass288.259 Da
  • Monoisotopic mass288.085846 Da
  • ChemSpider ID1443441

More details:

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

1,3,4-Oxadiazol-2-amine, 5-[5-(3,4-dimethoxyphenyl)-3-isoxazolyl]- [ACD/Index Name]
5-[5-(3,4-Dimethoxyphenyl)-1,2-oxazol-3-yl]-1,3,4-oxadiazol-2-amin [German] [ACD/IUPAC Name]
5-[5-(3,4-Dimethoxyphenyl)-1,2-oxazol-3-yl]-1,3,4-oxadiazol-2-amine [ACD/IUPAC Name]
5-[5-(3,4-Diméthoxyphényl)-1,2-oxazol-3-yl]-1,3,4-oxadiazol-2-amine [French] [ACD/IUPAC Name]
5-[5-(3,4-dimethoxyphenyl)-3-isoxazolyl]-1,3,4-oxadiazol-2-amine
5-[5-(3,4-Dimethoxy-phenyl)-isoxazol-3-yl]-[1,3,4]oxadiazol-2-ylamine
5-[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-1,3,4-oxadiazol-2-amine
5-[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]-1,3,4-oxadiazole-2-ylamine
725698-85-1 [RN]
AC1LY0JK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211164 [DBID]
ZINC02231144 [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: 528.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.3±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.25
    ACD/KOC (pH 5.5): 129.16
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.25
    ACD/KOC (pH 7.4): 129.16
    Polar Surface Area: 109 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 215.5±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1.36e+004
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8456.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.462E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -14.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.8183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1210
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4377 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1053
      Log Koc:  3.022 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+012  hours   (1.883E+011 days)
    Half-Life from Model Lake : 4.929E+013  hours   (2.054E+012 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       3.43e-008       3.92         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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