ChemSpider 2D Image | 1,2,4-oxadiazole-5-methanamine, 3-methyl- | C4H7N3O

1,2,4-oxadiazole-5-methanamine, 3-methyl-

  • Molecular FormulaC4H7N3O
  • Average mass113.118 Da
  • Monoisotopic mass113.058914 Da
  • ChemSpider ID9019842

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

(3-methyl-1,2,4-oxadiazol-5-yl)methanamine
1-(3-Methyl-1,2,4-oxadiazol-5-yl)methanamin [German] [ACD/IUPAC Name]
1-(3-methyl-1,2,4-oxadiazol-5-yl)methanamine
1-(3-Méthyl-1,2,4-oxadiazol-5-yl)méthanamine [French] [ACD/IUPAC Name]
1,2,4-oxadiazole-5-methanamine, 3-methyl-
90928-92-0 [RN]
MFCD10696386 [MDL number]
(3-methyl-1,2,4-oxadiazol-5-yl)methylamine
[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
[90928-92-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD12028451 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 223.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 88.7±27.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 28.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.97
    ACD/LogD (pH 5.5): -1.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.07
    ACD/LogD (pH 7.4): -0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.80
    Polar Surface Area: 65 Å2
    Polarizability: 11.1±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 94.9±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) =  -1.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  187.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  36.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.479  (Modified Grain method)
        Subcooled liquid VP: 0.602 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):  1e+006
           log Kow used: -1.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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 :   2.94E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.130E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.01  (KowWin est)
      Log Kaw used:  -6.920  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.910
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9022
       Biowin2 (Non-Linear Model)     :   0.9565
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8988  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3947
       Biowin6 (MITI Non-Linear Model):   0.3011
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6343
     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):  80.3 Pa (0.602 mm Hg)
      Log Koa (Koawin est  ): 5.910
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.74E-008 
           Octanol/air (Koa) model:  2E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.35E-006 
           Mackay model           :  2.99E-006 
           Octanol/air (Koa) model:  1.6E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.8222 E-12 cm3/molecule-sec
          Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.795 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.17E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  37.03
          Log Koc:  1.569 
    
     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: -1.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.118E+005  hours   (8825 days)
        Half-Life from Model Lake : 2.311E+006  hours   (9.628E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       0.0647          7.59         1000       
       Water     39.5            360          1000       
       Soil      60.3            720          1000       
       Sediment  0.0723          3.24e+003    0          
         Persistence Time: 555 hr
    
    
    
    
                        

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