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Search term: MF = 'C_{18}H_{12}N_{2}O_{3}'
ChemSpider 2D Image | 3-[3-(3-Methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one | C18H12N2O3

3-[3-(3-Methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one

  • Molecular FormulaC18H12N2O3
  • Average mass304.299 Da
  • Monoisotopic mass304.084778 Da
  • ChemSpider ID744131

More details:

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

2H-1-Benzopyran-2-one, 3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
3-[3-(3-Methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[3-(3-Methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-chromen-2-one [ACD/IUPAC Name]
3-[3-(3-Méthylphényl)-1,2,4-oxadiazol-5-yl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
724446-51-9 [RN]
AC1LGT8R
AGN-PC-0JX0V5
CHEMBL1335052
HMS2163H15
More...

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

AP-964/42234883 [DBID]
MLS000545471 [DBID]
SMR000161604 [DBID]
ZINC00386269 [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: 536.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 554.20
    ACD/KOC (pH 5.5): 3202.72
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 554.20
    ACD/KOC (pH 7.4): 3202.72
    Polar Surface Area: 65 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 230.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  17.02
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -8.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2008
 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):  1.05E-005 Pa (7.87E-008 mm Hg)
  Log Koa (Koawin est  ): 11.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2846 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.026E+004
      Log Koc:  4.307 

 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 = 1.854 (BCF = 71.52)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.881E+006  hours   (3.701E+005 days)
    Half-Life from Model Lake : 9.689E+007  hours   (4.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0103          0.915        1000       
   Water     13.6            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.643           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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