ChemSpider 2D Image | Pyroxamide | C13H19N3O3

Pyroxamide

  • Molecular FormulaC13H19N3O3
  • Average mass265.308 Da
  • Monoisotopic mass265.142639 Da
  • ChemSpider ID4822

More details:






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

382180-17-8 [RN]
MFCD13194970 [MDL number]
N1-hydroxy-N8-3-pyridinyl-octanediamide
N-Hydroxy-N'-(3-pyridinyl)octandiamid [German] [ACD/IUPAC Name]
N-Hydroxy-N'-(3-pyridinyl)octanediamide [ACD/IUPAC Name]
N-Hydroxy-N'-(3-pyridinyl)octanediamide [French] [ACD/IUPAC Name]
N-Hydroxy-N'-(pyridin-3-yl)octanediamide
Octanediamide, N1-hydroxy-N8-3-pyridinyl- [ACD/Index Name]
Pyroxamide
8-(hydroxyamino)-8-keto-N-(3-pyridyl)caprylamide
More...

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

12N86DSS23 [DBID]
CCRIS 4693 [DBID]
NCI60_034337 [DBID]
NSC696085 [DBID]
NSC-696085 [DBID]
UNII:12N86DSS23 [DBID]
UNII-12N86DSS23 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1801
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1801
      no pictogram Axon Medchem 1801
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1801
      Warning Axon Medchem 1801
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1395]
      Deacetylases Tocris Bioscience 4403
      Enzymes Tocris Bioscience 4403
      Enzymes/Deacetylase/Histone deacetylase (HDAC) Hello Bio [HB1395]
      Histone deacetylase inhibitor Tocris Bioscience 4403
      Histone Deacetylases Tocris Bioscience 4403
      Inhibitor of histone deacetylase (HDAC); potently inhibits affinity purified HDAC1. Also inhibits the growth of tumor cells in vitro and in vivo. Induces p21/WAF1 expression in tumor cells. Tocris Bioscience 4403
      Potent HDAC inhibitor Hello Bio [HB1395]
      Potent histone deacetylase (HDAC) inhibitor (ID<sub>50</sub> = 100 nM for HDAC1). Increases p21/WAF expression and shows growth inhibitory actions in cancer cells. Hello Bio [HB1395]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.31
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.35
Polar Surface Area: 91 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 218.2±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-011 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):  3959
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8013e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6768
   Biowin2 (Non-Linear Model)     :   0.5731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6835
 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):  3.16E-009 Pa (2.37E-011 mm Hg)
  Log Koa (Koawin est  ): 15.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  949 
       Octanol/air (Koa) model:  2.41E+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 =  21.3663 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.007 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    :  1337
      Log Koc:  3.126 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.923E+013  hours   (2.468E+012 days)
    Half-Life from Model Lake : 6.462E+014  hours   (2.692E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.2e-005        12           1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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