ChemSpider 2D Image | 3-[(2-Oxo-1,3-benzoxazol-3(2H)-yl)methyl]benzonitrile | C15H10N2O2

3-[(2-Oxo-1,3-benzoxazol-3(2H)-yl)methyl]benzonitrile

  • Molecular FormulaC15H10N2O2
  • Average mass250.252 Da
  • Monoisotopic mass250.074234 Da
  • ChemSpider ID2027969

More details:

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

3-[(2-Oxo-1,3-benzoxazol-3(2H)-yl)methyl]benzonitril [German] [ACD/IUPAC Name]
3-[(2-Oxo-1,3-benzoxazol-3(2H)-yl)methyl]benzonitrile [ACD/IUPAC Name]
3-[(2-Oxo-1,3-benzoxazol-3(2H)-yl)méthyl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[(2-oxo-3(2H)-benzoxazolyl)methyl]- [ACD/Index Name]
175277-77-7 [RN]
3-((2-Oxobenzo[d]oxazol-3(2H)-yl)methyl)benzonitrile
3-[(2-OXO-1,3-BENZOXAZOL-3-YL)METHYL]BENZONITRILE
3-[(2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)METHYL]BENZONITRILE
3-[(2-oxo-3-hydrobenzoxazol-3-yl)methyl]benzenecarbonitrile
BENZONITRILE,3-[(2-OXO-3(2H)-BENZOXAZOLYL)METHYL]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008862 [DBID]
ZINC00127136 [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: 438.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.8±29.3 °C
Index of Refraction: 1.676
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.67
ACD/KOC (pH 5.5): 791.80
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.67
ACD/KOC (pH 7.4): 791.80
Polar Surface Area: 53 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 183.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  39.03
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.307E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0149
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.00914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7593 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.02
      Log Koc:  1.930 

 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 = 1.569 (BCF = 37.03)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+006  hours   (6.586E+004 days)
    Half-Life from Model Lake : 1.724E+007  hours   (7.184E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00714         15.3         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.268           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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