ChemSpider 2D Image | 5-Ethyl-1,3,4-oxadiazol-2-amine | C4H7N3O

5-Ethyl-1,3,4-oxadiazol-2-amine

  • Molecular FormulaC4H7N3O
  • Average mass113.118 Da
  • Monoisotopic mass113.058914 Da
  • ChemSpider ID304506

More details:






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

1,3,4-Oxadiazol-2-amine, 5-ethyl- [ACD/Index Name]
3775-61-9 [RN]
5-Ethyl-1,3,4-oxadiazol-2-amin [German] [ACD/IUPAC Name]
5-Ethyl-1,3,4-oxadiazol-2-amine [ACD/IUPAC Name]
5-Éthyl-1,3,4-oxadiazol-2-amine [French] [ACD/IUPAC Name]
5-ETHYL-1,3,4-OXADIAZOL-2-YLAMINE
MFCD02671890 [MDL number]
"2-NH2-5-ET-1,3,4-OXADIAZOLE"
 
1,3,4-Oxadiazol-2-amine,5-ethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC382942 [DBID]
ZINC01592584 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 235.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 96.1±22.6 °C
Index of Refraction: 1.520
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.90
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.90
Polar Surface Area: 65 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 93.8±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) =  -0.33
    Log Kow (Exper. database match) =  -0.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0116  (Modified Grain method)
    Subcooled liquid VP: 0.0264 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):  1.915e+005
       log Kow used: -0.30 (expkow database)
       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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.016E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (exp database)
  Log Kaw used:  -7.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5146
   Biowin2 (Non-Linear Model)     :   0.5181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3569
 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):  3.52 Pa (0.0264 mm Hg)
  Log Koa (Koawin est  ): 6.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-007 
       Octanol/air (Koa) model:  2.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-005 
       Mackay model           :  6.82E-005 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1013 E-12 cm3/molecule-sec
      Half-Life =     2.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.236
      Log Koc:  0.916 

 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: -0.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.207E+005  hours   (1.753E+004 days)
    Half-Life from Model Lake :  4.59E+006  hours   (1.913E+005 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       0.0206          50.3         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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