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ChemSpider 2D Image | (5-Methyl-1,2,4-oxadiazol-3-yl)acetonitrile | C5H5N3O

(5-Methyl-1,2,4-oxadiazol-3-yl)acetonitrile

  • Molecular FormulaC5H5N3O
  • Average mass123.113 Da
  • Monoisotopic mass123.043259 Da
  • ChemSpider ID10824863

More details:

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

(5-Methyl-1,2,4-oxadiazol-3-yl)acetonitril [German] [ACD/IUPAC Name]
(5-Methyl-1,2,4-oxadiazol-3-yl)acetonitrile [ACD/IUPAC Name]
(5-Méthyl-1,2,4-oxadiazol-3-yl)acétonitrile [French] [ACD/IUPAC Name]
1,2,4-Oxadiazole-3-acetonitrile, 5-methyl- [ACD/Index Name]
2-(5-methyl-1,2,4-oxadiazol-3-yl)acetonitrile
923130-89-6 [RN]
MFCD08444480 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 276.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 120.7±27.9 °C
    Index of Refraction: 1.486
    Molar Refractivity: 29.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.75
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.50
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.50
    Polar Surface Area: 63 Å2
    Polarizability: 11.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 101.2±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.033  (Modified Grain method)
    Subcooled liquid VP: 0.0617 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):  7.288e+004
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2408e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.335E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0506
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4033
   Biowin6 (MITI Non-Linear Model):   0.3516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4570
 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):  8.23 Pa (0.0617 mm Hg)
  Log Koa (Koawin est  ): 6.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-007 
       Octanol/air (Koa) model:  3.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.92E-005 
       Octanol/air (Koa) model:  2.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3135 E-12 cm3/molecule-sec
      Half-Life =     2.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.23
      Log Koc:  1.236 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.459E+004  hours   (2275 days)
    Half-Life from Model Lake : 5.957E+005  hours   (2.482E+004 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       0.266           59.5         1000       
   Water     39.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 560 hr

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