ChemSpider 2D Image | PAOA | C19H23N3O2

PAOA

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID7822490

More details:






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

537034-15-4 [RN]
Heptanediamide, N1-(2-aminophenyl)-N7-phenyl- [ACD/Index Name]
N-(2-Aminophenyl)-N'-phenylheptandiamid [German] [ACD/IUPAC Name]
N-(2-Aminophenyl)-N'-phenylheptanediamide [ACD/IUPAC Name]
N-(2-Aminophényl)-N'-phénylheptanediamide [French] [ACD/IUPAC Name]
PAOA
hdac inhibitor iv
HEPTANEDIAMIDE, N-(2-AMINOPHENYL)-N'-PHENYL-
histone deacetylase inhibitor iv
MFCD16293760
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio815-comp4b [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 627.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±27.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.06
    ACD/KOC (pH 5.5): 358.90
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.77
    ACD/KOC (pH 7.4): 394.85
    Polar Surface Area: 84 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 268.3±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) =  2.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  586.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.28E-013  (Modified Grain method)
        Subcooled liquid VP: 1.62E-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):  75.44
           log Kow used: 2.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.50418 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.00E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.997E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.41  (KowWin est)
      Log Kaw used:  -13.434  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.844
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9073
       Biowin2 (Non-Linear Model)     :   0.9750
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2587  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6856  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1606
       Biowin6 (MITI Non-Linear Model):   0.0433
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0882
     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):  2.16E-008 Pa (1.62E-010 mm Hg)
      Log Koa (Koawin est  ): 15.844
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  139 
           Octanol/air (Koa) model:  1.71E+003 
       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 =  80.8255 E-12 cm3/molecule-sec
          Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.588 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    :  2.614E+004
          Log Koc:  4.417 
    
     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 = 1.159 (BCF = 14.42)
           log Kow used: 2.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  9E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.174E+012  hours   (4.89E+010 days)
        Half-Life from Model Lake :  1.28E+013  hours   (5.334E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.86  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.76  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       7.18e-005       3.18         1000       
       Water     17              900          1000       
       Soil      82.9            1.8e+003     1000       
       Sediment  0.119           8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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