Found 5227 results

Search term: MF = 'C_{18}H_{12}N_{2}O_{2}'
ChemSpider 2D Image | 4-(3-Indolylmethylene)-2-phenyl-5(4H)-oxazolone | C18H12N2O2

4-(3-Indolylmethylene)-2-phenyl-5(4H)-oxazolone

  • Molecular FormulaC18H12N2O2
  • Average mass288.300 Da
  • Monoisotopic mass288.089874 Da
  • ChemSpider ID4539374

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(1H-Indol-3-ylmethylen)-2-phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(1H-Indol-3-ylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(1H-Indol-3-ylméthylène)-2-phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
(Z)-4-((1H-Indol-3-yl)methylene)-2-phenyloxazol-5(4H)-one
102913-26-8 [RN]
4-(3-Indolylmethylene)-2-phenyl-5(4H)-oxazolone
5(4H)-Oxazolone, 4-(1H-indol-3-ylmethylene)-2-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-(1H-indol-3-ylmethylidene)-2-phenyl-1,3-oxazol-5(4H)-one
(4Z)-4-(1H-indol-3-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
4-((1H-Indol-3-yl)methylene)-2-phenyloxazol-5(4H)-one
More...

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

AIDS019637 [DBID]
AIDS-019637 [DBID]
ZINC04579190 [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: 501.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 83.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 144.87
    ACD/KOC (pH 5.5): 1225.76
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 144.90
    ACD/KOC (pH 7.4): 1226.00
    Polar Surface Area: 54 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 221.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-008 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):  13.37
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2865
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1983
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 12.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.3288 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.154E+005
      Log Koc:  5.062 

 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 = 2.033 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+007  hours   (8.268E+005 days)
    Half-Life from Model Lake : 2.165E+008  hours   (9.02E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0116          1.37         1000       
   Water     12.8            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement