ChemSpider 2D Image | Aderbasib | C21H28N4O5

Aderbasib

  • Molecular FormulaC21H28N4O5
  • Average mass416.471 Da
  • Monoisotopic mass416.205963 Da
  • ChemSpider ID17229620
  • defined stereocentres - 2 of 2 defined stereocentres


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

(6S,7S)-7-(Hydroxycarbamoyl)-6-[(4-phényl-1-pipérazinyl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Azaspiro[2.5]octane-5-carboxylic acid, 7-[(hydroxyamino)carbonyl]-6-[(4-phenyl-1-piperazinyl)carbonyl]-, methyl ester, (6S,7S)- [ACD/Index Name]
791828-58-5 [RN]
aderbasib [French] [INN]
aderbasib [Spanish] [INN]
aderbasibum [Latin] [INN]
Methyl (6S,7S)-7-(hydroxycarbamoyl)-6-[(4-phenyl-1-piperazinyl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylate [ACD/IUPAC Name]
Methyl (6S,7S)-7-[(hydroxyamino)carbonyl]-6-[(4-phenyl-1-piperazinyl)carbonyl]-5-azaspiro[2.5]octane-5-carboxylate
Methyl-(6S,7S)-7-(hydroxycarbamoyl)-6-[(4-phenyl-1-piperazinyl)carbonyl]-5-azaspiro[2.5]octan-5-carboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9008 [DBID]
INCB 007839 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.643
    Molar Refractivity: 109.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.93
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.69
    Polar Surface Area: 102 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 68.9±5.0 dyne/cm
    Molar Volume: 301.5±5.0 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) =  0.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  621.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.15E-017  (Modified Grain method)
        Subcooled liquid VP: 2.99E-014 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):  716.8
           log Kow used: 0.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4638e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.33E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.702E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.62  (KowWin est)
      Log Kaw used:  -19.523  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.143
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5779
       Biowin2 (Non-Linear Model)     :   0.2056
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7330  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2094  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2367
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3606
     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):  3.99E-012 Pa (2.99E-014 mm Hg)
      Log Koa (Koawin est  ): 20.143
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.53E+005 
           Octanol/air (Koa) model:  3.41E+007 
       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 = 263.8874 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.183 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    :  1.416E+004
          Log Koc:  4.151 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.124E-026  L/mol-sec
      Kb Half-Life at pH 8: 1.034E+024  years  
      Kb Half-Life at pH 7: 1.034E+025  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.63E+018  hours   (6.792E+016 days)
        Half-Life from Model Lake : 1.778E+019  hours   (7.409E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       3.52e-007       0.973        1000       
       Water     50.9            4.32e+003    1000       
       Soil      49              8.64e+003    1000       
       Sediment  0.104           3.89e+004    0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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