ChemSpider 2D Image | Luminespib | C26H31N3O5

Luminespib

  • Molecular FormulaC26H31N3O5
  • Average mass465.541 Da
  • Monoisotopic mass465.226379 Da
  • ChemSpider ID8271578

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-N-Ethyl-5-(4-hydroxy-3-isopropyl-6-oxo-2,4-cyclohexadien-1-yliden)-4-[4-(4-morpholinylmethyl)phenyl]-2,5-dihydro-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
(5Z)-N-Ethyl-5-(4-hydroxy-3-isopropyl-6-oxo-2,4-cyclohexadien-1-ylidene)-4-[4-(4-morpholinylmethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
(5Z)-N-Éthyl-5-(4-hydroxy-3-isopropyl-6-oxo-2,4-cyclohexadién-1-ylidène)-4-[4-(4-morpholinylméthyl)phényl]-2,5-dihydro-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
3-Isoxazolecarboxamide, N-ethyl-2,5-dihydro-5-[4-hydroxy-3-(1-methylethyl)-6-oxo-2,4-cyclohexadien-1-ylidene]-4-[4-(4-morpholinylmethyl)phenyl]-, (5Z)- [ACD/Index Name]
Luminespib [INN] [USAN] [Wiki]
(5Z)-N-ethyl-5-(4-hydroxy-6-oxo-3-propan-2-yl-1-cyclohexa-2,4-dienylidene)-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide
(5Z)-N-ethyl-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-4-[4-(morpholin-4-ylmethyl)phenyl]-2H-1,2-oxazole-3-carboxamide
(Z)-N-ethyl-5-(4-hydroxy-3-isopropyl-6-oxocyclohexa-2,4-dien-1-ylidene)-4-(4-(morpholinomethyl)phenyl)-2,5-dihydroisoxazole-3-carboxamide
5-?[2,?4-?DIHYDROXY-?5-?(1-?METHYLETHYL)PHENYL]-?N-?ETHYL-?4-?[4-?(4-?MORPHOLINYLMETHYL)PHENYL]-?3-?ISOXAZOLECARBOXAMIDE
Luminespib(NVP-AUY922)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 360.8±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-019  (Modified Grain method)
    Subcooled liquid VP: 1.9E-016 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):  63.87
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8750.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -21.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3490
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9902  (months      )
   Biowin4 (Primary Survey Model) :   3.1910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2823
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7178
 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):  2.53E-014 Pa (1.9E-016 mm Hg)
  Log Koa (Koawin est  ): 23.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+008 
       Octanol/air (Koa) model:  6.21E+010 
   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 = 368.7966 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.882 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.904999 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.537 Min
   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    :  4947
      Log Koc:  3.694 

 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 = 0.445 (BCF = 2.784)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.225E+020  hours   (1.76E+019 days)
    Half-Life from Model Lake : 4.609E+021  hours   (1.92E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.93e-007       0.17         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


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