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Search term: LQMHXBLLXPHUOL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-(5-Isopropyl-1,3,4-oxadiazol-2-yl)propanoic acid | C8H12N2O3

3-(5-Isopropyl-1,3,4-oxadiazol-2-yl)propanoic acid

  • Molecular FormulaC8H12N2O3
  • Average mass184.193 Da
  • Monoisotopic mass184.084793 Da
  • ChemSpider ID21368966

More details:






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

1,3,4-Oxadiazole-2-propanoic acid, 5-(1-methylethyl)- [ACD/Index Name]
1019111-17-1 [RN]
3-(5-Isopropyl-1,3,4-oxadiazol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(5-Isopropyl-1,3,4-oxadiazol-2-yl)propansäure [German] [ACD/IUPAC Name]
5-(1-Methylethyl)-1,3,4-oxadiazole-2-propanoic acid
Acide 3-(5-isopropyl-1,3,4-oxadiazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
3-(5-Isopropyl-[1,3,4]oxadiazol-2-yl)-propionic acid
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoic acid
3-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
C8H12N2O3
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 351.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 166.6±28.4 °C
Index of Refraction: 1.497
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 152.7±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000271 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):  3.413e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61664 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 :   6.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8419
   Biowin2 (Non-Linear Model)     :   0.8994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8305  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.2590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6865
 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):  0.0361 Pa (0.000271 mm Hg)
  Log Koa (Koawin est  ): 9.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-005 
       Octanol/air (Koa) model:  0.000473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00299 
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8050 E-12 cm3/molecule-sec
      Half-Life =     1.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.02
      Log Koc:  1.147 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+007  hours   (5.455E+005 days)
    Half-Life from Model Lake : 1.428E+008  hours   (5.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0014          29.2         1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr




                    

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