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ChemSpider 2D Image | 1,3,4-Oxadiazol-2-amine | C2H3N3O

1,3,4-Oxadiazol-2-amine

  • Molecular FormulaC2H3N3O
  • Average mass85.065 Da
  • Monoisotopic mass85.027611 Da
  • ChemSpider ID209476

More details:

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

1,3,4-Oxadiazol-2-amin [German] [ACD/IUPAC Name]
1,3,4-Oxadiazol-2-amine [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Oxadiazol-2-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
3775-60-8 [RN]
"1,3,4-OXADIAZOL-2-AMINE"
"2-AMINO-1,3,4-OXADIAZOLE"
"2-AMINO-1,3,4-OXADIAZOLE"|"1,3,4-OXADIAZOL-2-AMINE"
[1,3,4]oxadiazol-2-ylamine
1,3,4,9-Tetrahydro-2H-pyrido3,4-bindole-2-carboxylic acid 1,1-dimethy lethyl ester
1,3,4,9-TETRAHYDRO-β-CARBOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC45356 [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: 205.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.2±3.0 kJ/mol
    Flash Point: 78.2±22.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 19.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.44
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.15
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.15
    Polar Surface Area: 65 Å2
    Polarizability: 7.5±0.5 10-24cm3
    Surface Tension: 68.5±3.0 dyne/cm
    Molar Volume: 61.0±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) =  -1.37
    Log Kow (Exper. database match) =  -1.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Modified Grain method)
    Subcooled liquid VP: 0.17 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: -1.44 (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 :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (exp database)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4733
   Biowin2 (Non-Linear Model)     :   0.4735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.2619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 5.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  2.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  1.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.632
      Log Koc:  0.420 

 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: -1.44 (expkow database)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.347E+005  hours   (2.228E+004 days)
    Half-Life from Model Lake : 5.833E+006  hours   (2.43E+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       0.0209          1.28         1000       
   Water     40              360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 537 hr

    Click to predict properties on the Chemicalize site


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