ChemSpider 2D Image | CG-1521 | C13H13NO2

CG-1521

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID8395509

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E)-N-Hydroxy-7-phenyl-2,4,6-heptatrienamid [German] [ACD/IUPAC Name]
(2E,4E,6E)-N-Hydroxy-7-phenyl-2,4,6-heptatrienamide [ACD/IUPAC Name]
(2E,4E,6E)-N-Hydroxy-7-phényl-2,4,6-heptatriénamide [French] [ACD/IUPAC Name]
(2E,4E,6E)-N-hydroxy-7-phenylhepta-2,4,6-trienamide
2,4,6-Heptatrienamide, N-hydroxy-7-phenyl-, (2E,4E,6E)- [ACD/Index Name]
674767-29-4 [RN]
CG-1521
(2E,4E,6E)-7-phenylhepta-2,4,6-trienehydroxamic acid
(2E,4E,6E)-7-Phenyl-hepta-2,4,6-trienoic acid hydroxyamide
(2E,4E,6E)-N-hydroxy-7-phenyl-hepta-2,4,6-trienamide
More...

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

028K52V859 [DBID]
UNII:028K52V859 [DBID]
UNII-028K52V859 [DBID]
  • Miscellaneous

    • Chemical Class:

      An enamide resulting from the formal condensation of the carboxy group of (2E,4E,6E)-7-phenylhepta-2,4,6-trienoic acid with the amino group of hydroxylamine. It is an inhibitor of histone deacetylase (HDAC) which exhibits anticancer properties. ChEBI CHEBI:156510

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.50
ACD/KOC (pH 5.5): 224.20
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.90
ACD/KOC (pH 7.4): 214.30
Polar Surface Area: 49 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 187.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 3.02E-008 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):  452.6
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2591.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.071E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7732
   Biowin2 (Non-Linear Model)     :   0.8521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1360
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 12.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5182 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.9782 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.316 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.234 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.860000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.787 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     9.452 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9404
      Log Koc:  3.973 

 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 = 1.019 (BCF = 10.44)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+009  hours   (4.241E+007 days)
    Half-Life from Model Lake :  1.11E+010  hours   (4.626E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00026         2.23         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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