ChemSpider 2D Image | 4-[(E)-2-(4-Oxo-4H-3,1-benzoxazin-2-yl)vinyl]benzonitrile | C17H10N2O2

4-[(E)-2-(4-Oxo-4H-3,1-benzoxazin-2-yl)vinyl]benzonitrile

  • Molecular FormulaC17H10N2O2
  • Average mass274.273 Da
  • Monoisotopic mass274.074219 Da
  • ChemSpider ID4521570

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-2-(4-Oxo-4H-3,1-benzoxazin-2-yl)vinyl]benzonitril [German] [ACD/IUPAC Name]
4-[(E)-2-(4-Oxo-4H-3,1-benzoxazin-2-yl)vinyl]benzonitrile [ACD/IUPAC Name]
4-[(E)-2-(4-Oxo-4H-3,1-benzoxazin-2-yl)vinyl]benzonitrile [French] [ACD/IUPAC Name]
4-[2-(4-Oxo-4H-benzo[d][1,3]oxazin-2-yl)-vinyl]-benzonitrile
Benzonitrile, 4-[(E)-2-(4-oxo-4H-3,1-benzoxazin-2-yl)ethenyl]- [ACD/Index Name]
294648-20-7 [RN]
4-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]benzonitrile
4-[(E)-2-(4-oxo-4H-3,1-benzoxazin-2-yl)ethenyl]benzonitrile

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

ZINC04017750 [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: 494.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.7±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.91
ACD/KOC (pH 5.5): 1933.56
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.11
ACD/KOC (pH 7.4): 1934.94
Polar Surface Area: 62 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 226.0±7.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  91.16
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0981
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3897
   Biowin6 (MITI Non-Linear Model):   0.1552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0974
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 9.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.000929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.0692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8426 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.4426 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.961 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+004
      Log Koc:  4.047 

 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 = 1.115 (BCF = 13.02)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.552E+005  hours   (2.73E+004 days)
    Half-Life from Model Lake : 7.147E+006  hours   (2.978E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0482          3.79         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement