ChemSpider 2D Image | Chromen-2-one, 8-methoxy-3-[3-(4-pyrrol-1-ylphenyl)-[1,2,4]oxadiazol-5-yl]- | C22H15N3O4

Chromen-2-one, 8-methoxy-3-[3-(4-pyrrol-1-ylphenyl)-[1,2,4]oxadiazol-5-yl]-

  • Molecular FormulaC22H15N3O4
  • Average mass385.372 Da
  • Monoisotopic mass385.106262 Da
  • ChemSpider ID1238449

More details:

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

2H-1-Benzopyran-2-one, 8-methoxy-3-[3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
8-Methoxy-3-{3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Methoxy-3-{3-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-2H-chromen-2-one [ACD/IUPAC Name]
8-Méthoxy-3-{3-[4-(1H-pyrrol-1-yl)phényl]-1,2,4-oxadiazol-5-yl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
Chromen-2-one, 8-methoxy-3-[3-(4-pyrrol-1-ylphenyl)-[1,2,4]oxadiazol-5-yl]-
8-Methoxy-3-[3-(4-pyrrol-1-yl-phenyl)-[1,2,4]oxadiazol-5-yl]-chromen-2-one
8-methoxy-3-[3-(4-pyrrolylphenyl)(1,2,4-oxadiazol-5-yl)]chromen-2-one

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

A3513/0148846 [DBID]
ZINC01423384 [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: 629.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.3±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 592.08
ACD/KOC (pH 5.5): 3357.95
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 592.08
ACD/KOC (pH 7.4): 3357.95
Polar Surface Area: 79 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 280.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 3.14E-010 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):  3.86
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -14.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8702
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2016
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0169
 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):  4.19E-008 Pa (3.14E-010 mm Hg)
  Log Koa (Koawin est  ): 18.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.7 
       Octanol/air (Koa) model:  5.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.5143 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.861E+005
      Log Koc:  5.270 

 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 = 1.996 (BCF = 99)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.049E+013  hours   (1.27E+012 days)
    Half-Life from Model Lake : 3.326E+014  hours   (1.386E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.32e-006       0.645        1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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