ChemSpider 2D Image | [3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile | C11H9N3O

[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID3083094

More details:

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

[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitril [German] [ACD/IUPAC Name]
[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile [ACD/IUPAC Name]
[3-(4-Méthylphényl)-1,2,4-oxadiazol-5-yl]acétonitrile [French] [ACD/IUPAC Name]
1,2,4-Oxadiazole-5-acetonitrile, 3-(4-methylphenyl)- [ACD/Index Name]
2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
58599-00-1 [RN]
(3-p-Tolyl-[1,2,4]oxadiazol-5-yl)-acetonitrile
2-(3-(p-Tolyl)-1,2,4-oxadiazol-5-yl)acetonitrile
MFCD06655061 [MDL number]

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

ZINC03888169 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 182.9±30.7 °C
Index of Refraction: 1.557
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.38
ACD/KOC (pH 5.5): 222.86
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.38
ACD/KOC (pH 7.4): 222.86
Polar Surface Area: 63 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 166.4±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-006  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  1026
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2588.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -7.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0144
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  0.0121 Pa (9.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00886 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4659 E-12 cm3/molecule-sec
      Half-Life =     1.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.8
      Log Koc:  2.813 

 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 = 0.534 (BCF = 3.422)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.071E+005  hours   (3.78E+004 days)
    Half-Life from Model Lake : 9.896E+006  hours   (4.123E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0101          30.3         1000       
   Water     31              900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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