ChemSpider 2D Image | Entinostat | C21H20N4O3

Entinostat

  • Molecular FormulaC21H20N4O3
  • Average mass376.409 Da
  • Monoisotopic mass376.153534 Da
  • ChemSpider ID4111

More details:






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

((4-(((2-Aminophenyl)amino)carbonyl)phenyl)methyl)carbamic Acid 3-Pyridinylmethyl Ester
{4-[(2-Aminophényl)carbamoyl]benzyl}carbamate de 3-pyridinylméthyle [French] [ACD/IUPAC Name]
3-Pyridinylmethyl {4-[(2-aminophenyl)carbamoyl]benzyl}carbamate [ACD/IUPAC Name]
3-Pyridinylmethyl-{4-[(2-aminophenyl)carbamoyl]benzyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl ester [ACD/Index Name]
entinostat [French] [INN]
entinostat [Spanish] [INN]
Entinostat [INN] [Wiki]
entinostatum [Latin] [INN]
MS 27-275
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MS 275 [DBID]
MS-275 [DBID]
NCI60_038022 [DBID]
NSC706995 [DBID]
NSC-706995 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.6±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.92
ACD/KOC (pH 5.5): 232.67
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.82
ACD/KOC (pH 7.4): 262.36
Polar Surface Area: 106 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 286.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-010 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):  978.3
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.275 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -17.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.1015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   3.5766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5285
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5284
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  1.19E+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 =  75.8362 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   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    :  5.447E+004
      Log Koc:  4.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.921E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.518  years  
  Kb Half-Life at pH 7:      75.178  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.050 (BCF = 11.22)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+016  hours   (5.03E+014 days)
    Half-Life from Model Lake : 1.317E+017  hours   (5.487E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       8.36e-009       3.38         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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