ChemSpider 2D Image | 1-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine | C11H13N3O3

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

  • Molecular FormulaC11H13N3O3
  • Average mass235.239 Da
  • Monoisotopic mass235.095688 Da
  • ChemSpider ID2269121

More details:

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

1,2,4-Oxadiazole-5-methanamine, 3-(3,4-dimethoxyphenyl)- [ACD/Index Name]
1-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamin [German] [ACD/IUPAC Name]
1-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine [ACD/IUPAC Name]
1-[3-(3,4-Diméthoxyphényl)-1,2,4-oxadiazol-5-yl]méthanamine [French] [ACD/IUPAC Name]
878977-92-5 [RN]
C-[3-(3,4-Dimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-methylamine
(3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methanamine
(3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methylamine
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 390.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.1±30.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.03
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.54
    ACD/KOC (pH 7.4): 66.69
    Polar Surface Area: 83 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 192.0±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-006  (Modified Grain method)
    Subcooled liquid VP: 5.76E-005 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):  3.888e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -10.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0532
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.1638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9166
 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):  0.00768 Pa (5.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.00594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6601 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.7
      Log Koc:  2.650 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+009  hours   (5.226E+007 days)
    Half-Life from Model Lake : 1.368E+010  hours   (5.701E+008 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       1.01e-005       3.79         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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