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Search term: O1C=NC=C1C1=CC=C(C#N)C=C1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 4-(1,3-OXAZOL-5-YL)BENZONITRILE | C10H6N2O

4-(1,3-OXAZOL-5-YL)BENZONITRILE

  • Molecular FormulaC10H6N2O
  • Average mass170.167 Da
  • Monoisotopic mass170.048019 Da
  • ChemSpider ID2057556

More details:

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

4-(1,3-Oxazol-5-yl)benzonitril [German] [ACD/IUPAC Name]
4-(1,3-Oxazol-5-yl)benzonitrile [French] [ACD/IUPAC Name]
4-(1,3-OXAZOL-5-YL)BENZONITRILE [ACD/IUPAC Name]
87150-13-8 [RN]
Benzonitrile, 4-(5-oxazolyl)- [ACD/Index Name]
[87150-13-8] [RN]
4-(1,3-oxazol-5-yl)benzenecarbonitrile
4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
4-(5-Oxazolyl)benzonitrile
4-(oxazol-5-yl)benzonitrile
More...

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

CCRIS 4693 [DBID]
Maybridge1_003207 [DBID]
ZINC00143268 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 344.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 162.0±23.2 °C
    Index of Refraction: 1.600
    Molar Refractivity: 46.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.62
    ACD/KOC (pH 5.5): 162.67
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.62
    ACD/KOC (pH 7.4): 162.67
    Polar Surface Area: 50 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 135.4±5.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    Subcooled liquid VP: 0.00092 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):  1660
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.765E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -6.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9735
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.123 Pa (0.00092 mm Hg)
  Log Koa (Koawin est  ): 8.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  3.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000883 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.00311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2458 E-12 cm3/molecule-sec
      Half-Life =     0.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2010
      Log Koc:  3.303 

 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 = 0.475 (BCF = 2.983)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+005  hours   (6096 days)
    Half-Life from Model Lake : 1.596E+006  hours   (6.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0568          21           1000       
   Water     32.7            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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