ChemSpider 2D Image | (5-methyl-1,3,4-oxadiazol-2-yl)methanamine | C4H7N3O

(5-methyl-1,3,4-oxadiazol-2-yl)methanamine

  • Molecular FormulaC4H7N3O
  • Average mass113.118 Da
  • Monoisotopic mass113.058914 Da
  • ChemSpider ID11853758

More details:






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

(5-methyl-1,3,4-oxadiazol-2-yl)methanamine
1-(5-Methyl-1,3,4-oxadiazol-2-yl)methanamin
1-(5-Methyl-1,3,4-oxadiazol-2-yl)methanamin [German] [ACD/IUPAC Name]
1-(5-Methyl-1,3,4-oxadiazol-2-yl)methanamine [ACD/IUPAC Name]
1-(5-Méthyl-1,3,4-oxadiazol-2-yl)méthanamine [French] [ACD/IUPAC Name]
1,3,4-oxadiazole-2-methanamine, 5-methyl- [ACD/Index Name]
125295-22-9 [RN]
C-(5-Methyl-[1,3,4]oxadiazol-2-yl)-methylamine
(5-Methyl-[1,3,4]oxadiazol-2-yl)methylamine
(5-Methyl-1,3,4-Oxadiazol-2-Yl)Methanamine Oxalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD06739049 [DBID]
MFCD07781053 [DBID]
  • Miscellaneous
    • Safety:

      21/22 Alfa Aesar [H50162]
      24/25 Alfa Aesar [H50162]

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

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): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.14
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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0351  (Modified Grain method)
    Subcooled liquid VP: 0.0671 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: -1.80 (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 :   3.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -7.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.033
      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):  8.95 Pa (0.0671 mm Hg)
  Log Koa (Koawin est  ): 6.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-007 
       Octanol/air (Koa) model:  2.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-005 
       Mackay model           :  2.68E-005 
       Octanol/air (Koa) model:  2.12E-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): 1.95E-005 (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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+006  hours   (7.227E+004 days)
    Half-Life from Model Lake : 1.892E+007  hours   (7.884E+005 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       0.00839         7.59         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 576 hr




                    

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