ChemSpider 2D Image | Lestaurtinib | C26H21N3O4

Lestaurtinib

  • Molecular FormulaC26H21N3O4
  • Average mass439.463 Da
  • Monoisotopic mass439.153198 Da
  • ChemSpider ID112457

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16S,18R)-16-Hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-on [German] [ACD/IUPAC Name]
(15S,16S,18R)-16-Hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one [ACD/IUPAC Name]
(15S,16S,18R)-16-Hydroxy-16-(hydroxyméthyl)-15-méthyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaén-3-one [French] [ACD/IUPAC Name]
111358-88-4 [RN]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocin-15-one, 6,7,8,9,16,17-hexahydro-7-hydroxy-7-(hydroxymethyl)-6-methyl-, (6S,7S,9R)- [ACD/Index Name]
DO989GC5D1
KT5555-Lestaurtinib
Lestaurtinib [USAN] [Wiki]
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaen-3-one
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaen-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8297 [DBID]
A-154475.0 [DBID]
CEP-701 [DBID]
KT5555 [DBID]
KT-5555 [DBID]
SP924 [DBID]
A 1544750 [DBID]
Bibs 39 [DBID]
CCRIS 4693 [DBID]
CEP 701 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 723.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.8±3.0 kJ/mol
    Flash Point: 391.0±32.9 °C
    Index of Refraction: 1.880
    Molar Refractivity: 117.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.06
    ACD/KOC (pH 5.5): 1090.75
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.06
    ACD/KOC (pH 7.4): 1090.75
    Polar Surface Area: 89 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 78.9±7.0 dyne/cm
    Molar Volume: 257.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-020  (Modified Grain method)
    Subcooled liquid VP: 1.91E-017 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):  0.01958
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -19.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2185
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3912  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6559  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2484
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5794
 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):  2.55E-015 Pa (1.91E-017 mm Hg)
  Log Koa (Koawin est  ): 23.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+009 
       Octanol/air (Koa) model:  1.51E+011 
   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 = 310.5592 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.798 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  294.7
      Log Koc:  2.469 

 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 = 2.110 (BCF = 128.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.979E+017  hours   (4.158E+016 days)
    Half-Life from Model Lake : 1.089E+019  hours   (4.536E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000208        0.827        1000       
   Water     3.64            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.41            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

    Click to predict properties on the Chemicalize site


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