ChemSpider 2D Image | 4-[5-(3,4-Dimethoxybenzyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine | C13H13N5O4

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

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID4466198

More details:

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

1,2,5-Oxadiazol-3-amine, 4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
4-[5-(3,4-Dimethoxybenzyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-[5-(3,4-Dimethoxybenzyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-[5-(3,4-Diméthoxybenzyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-[5-(3,4-Dimethoxy-benzyl)-[1,2,4]oxadiazol-3-yl]-furazan-3-ylamine
4-{5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazole-3-ylamine

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

A4093/0174526 [DBID]
ZINC04784762 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.88
ACD/KOC (pH 5.5): 460.34
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.88
ACD/KOC (pH 7.4): 460.34
Polar Surface Area: 122 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 222.9±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-009  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  607.1
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.423E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -12.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.8663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.3875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0124
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3471
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8143 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.5
      Log Koc:  2.323 

 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 = 0.460 (BCF = 2.885)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+011  hours   (6.095E+009 days)
    Half-Life from Model Lake : 1.596E+012  hours   (6.649E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.25e-007       4.52         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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