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Search term: MF = 'C_{28}H_{33}N_{3}O_{5}'
ChemSpider 2D Image | 2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexanedione | C28H33N3O5

2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexanedione

  • Molecular FormulaC28H33N3O5
  • Average mass491.579 Da
  • Monoisotopic mass491.242035 Da
  • ChemSpider ID3025260

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 2-[[[2-(4-benzoyl-1-piperazinyl)ethyl]amino]methylene]-5-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylen)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexanedione [ACD/IUPAC Name]
2-({[2-(4-Benzoyl-1-pipérazinyl)éthyl]amino}méthylène)-5-(3,4-diméthoxyphényl)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-({[2-(4-Benzoylpiperazin-1-yl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
2-({[2-(4-benzoylpiperazin-1-yl)ethyl]amino}methylidene)-5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
1-piperazineethanamine, 4-benzoyl-N-[[4-(3,4-dimethoxyphenyl)-2,6-dioxocyclohexylidene]methyl]-
5-(3,4-dimethoxyphenyl)-2-[({2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl}amino)methylidene]cyclohexane-1,3-dione
861820-67-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 683.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 51.63
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 31.80
ACD/KOC (pH 7.4): 403.43
Polar Surface Area: 88 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 395.8±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-015  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  293.3
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -23.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1325
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5845
 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):  4.48E-010 Pa (3.36E-012 mm Hg)
  Log Koa (Koawin est  ): 24.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E+003 
       Octanol/air (Koa) model:  4.12E+011 
   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 = 295.2463 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.084 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.187E+004
      Log Koc:  4.075 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+022  hours   (1.122E+021 days)
    Half-Life from Model Lake : 2.938E+023  hours   (1.224E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.26e-013       0.865        1000       
   Water     51.5            4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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