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


More details:






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]
9008
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-(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

INCB 007839 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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