ChemSpider 2D Image | N-Hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide | C18H20N2O3

N-Hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID5294039

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

935881-37-1 [RN]
Benzeneacetamide, N-[4-[(hydroxyamino)carbonyl]phenyl]-α-(1-methylethyl)-, (αS)- [ACD/Index Name]
N-Hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide [ACD/IUPAC Name]
N-Hydroxy-4-{[(2S)-3-méthyl-2-phénylbutanoyl]amino}benzamide [French] [ACD/IUPAC Name]
(2S)-N-[4-(hydroxycarbamoyl)phenyl]-3-methyl-2-phenyl-butanamide
(2S)-N-[4-(hydroxycarbamoyl)phenyl]-3-methyl-2-phenyl-butyramide
(2S)-N-[4-[(hydroxyamino)-oxomethyl]phenyl]-3-methyl-2-phenylbutanamide
(S)-(+)-N-Hydroxy-4-(3-methyl-2-phenyl-butyrylamino)benzamide
(S)-HDAC-42
More...

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

AR-42 [DBID]
E0GG29V0AQ [DBID]
HDAC-42 [DBID]
NSC-736012 [DBID]
OSU-42 [DBID]
UNII:E0GG29V0AQ [DBID]
UNII-E0GG29V0AQ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AR-42(HDAC-42) is a HDAC inhibitor with IC50 30 nM.; IC50 Value: 30 nM; Target: HDAC; in vivo: HDAC42 is potent in suppressing the proliferation of U87MG and PC-3 cells, in part, because of its ability to down-regulate Akt signaling. MedChem Express HY-13265
      Cell Cycle/DNA Damage MedChem Express HY-13265
      Cell Cycle/DNA Damage; MedChem Express HY-13265
      HDAC MedChem Express HY-13265

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.17
ACD/KOC (pH 5.5): 417.43
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.45
ACD/KOC (pH 7.4): 408.20
Polar Surface Area: 78 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 255.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-012 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):  46.13
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.384E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7788
 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):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 15.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  2.22E+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 =  31.1349 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.122 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    :  4976
      Log Koc:  3.697 

 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 = 1.421 (BCF = 26.38)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.808E+011  hours   (2.837E+010 days)
    Half-Life from Model Lake : 7.427E+012  hours   (3.094E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0136          8.24         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


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