Found 1188 results

Search term: MF = 'C_{9}H_{8}N_{4}O_{3}'
ChemSpider 2D Image | 3-[3-(2-Pyrazinyl)-1,2,4-oxadiazol-5-yl]propanoic acid | C9H8N4O3

3-[3-(2-Pyrazinyl)-1,2,4-oxadiazol-5-yl]propanoic acid

  • Molecular FormulaC9H8N4O3
  • Average mass220.185 Da
  • Monoisotopic mass220.059647 Da
  • ChemSpider ID2041883

More details:

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

1,2,4-Oxadiazole-5-propanoic acid, 3-(2-pyrazinyl)- [ACD/Index Name]
3-(3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl)propanoic acid
3-[3-(2-Pyrazinyl)-1,2,4-oxadiazol-5-yl]propanoic acid [ACD/IUPAC Name]
3-[3-(2-Pyrazinyl)-1,2,4-oxadiazol-5-yl]propansäure [German] [ACD/IUPAC Name]
3-[3-(Pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
849925-05-9 [RN]
Acide 3-[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]propanoïque [French] [ACD/IUPAC Name]
[849925-05-9] [RN]
1,2,4-Oxadiazole-5-propanoicacid, 3-(2-pyrazinyl)-
3-(3-Pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propanoic
More...

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

MFCD03426086 [DBID]
MixCom1_000117 [DBID]
Peakdale1_002867 [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: 486.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.7±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 154.4±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  7156
       log Kow used: -0.27 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.1160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9300 E-12 cm3/molecule-sec
      Half-Life =     1.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.62
      Log Koc:  1.065 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.196E+010  hours   (3.415E+009 days)
    Half-Life from Model Lake : 8.941E+011  hours   (3.725E+010 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       2.68e-007       37           1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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