ChemSpider 2D Image | LY-294,002 | C19H17NO3

LY-294,002

  • Molecular FormulaC19H17NO3
  • Average mass307.343 Da
  • Monoisotopic mass307.120850 Da
  • ChemSpider ID3835

More details:

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

LY-294,002
154447-36-6 [RN]
2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
2-(4-Morpholinyl)-8-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-8-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-Morpholinyl)-8-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(Morpholin-4-yl)-8-phenyl-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl
4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl- [ACD/Index Name]
8-Phenyl-2-(morpholin-4-yl)-chromen-4-one
More...

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

31M2U1DVID [DBID]
LY294002 [DBID] [Wiki]
LY-294002 [DBID]
AIDS223867 [DBID]
AIDS-223867 [DBID]
BCBcMAP01_000117 [DBID]
Bio1_000332 [DBID]
Bio1_000821 [DBID]
Bio1_001310 [DBID]
Bio2_000442 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.0±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.56
ACD/KOC (pH 5.5): 1552.76
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.57
ACD/KOC (pH 7.4): 1552.77
Polar Surface Area: 39 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 242.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  1044
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3154
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1979  (months      )
   Biowin4 (Primary Survey Model) :   3.1664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8087
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 11.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.4596 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1313
      Log Koc:  3.118 

 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 = 0.295 (BCF = 1.974)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+008  hours   (4.871E+006 days)
    Half-Life from Model Lake : 1.275E+009  hours   (5.314E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000236        1.39         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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