ChemSpider 2D Image | 2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylene)-5,5-dimethyl-1,3-cyclohexanedione | C22H29N3O3

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

  • Molecular FormulaC22H29N3O3
  • Average mass383.484 Da
  • Monoisotopic mass383.220886 Da
  • ChemSpider ID1621091

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]-5,5-dimethyl- [ACD/Index Name]
2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylen)-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-({[2-(4-Benzoyl-1-piperazinyl)ethyl]amino}methylene)-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-({[2-(4-Benzoyl-1-pipérazinyl)éthyl]amino}méthylène)-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-({[2-(4-benzoylpiperazin-1-yl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
2-[[2-(4-BENZOYLPIPERAZIN-1-YL)ETHYLAMINO]METHYLIDENE]-5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
5,5-dimethyl-2-[({2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl}amino)methylidene]cyclohexane-1,3-dione
5,5-dimethyl-2-[({2-[4-(phenylcarbonyl)piperazinyl]ethyl}amino)methylene]cyclohexane-1,3-dione

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

BAS 03058250 [DBID]
MLS000106148 [DBID]
SMR000103118 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.8±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 21.06
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.11
ACD/KOC (pH 7.4): 164.83
Polar Surface Area: 70 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 322.0±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.2E-009 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):  153.1
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12473 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 :   3.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -19.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6815
   Biowin2 (Non-Linear Model)     :   0.1559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8321  (months      )
   Biowin4 (Primary Survey Model) :   3.0622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2147
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9071
 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):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 20.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  2.57E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.2251 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1444
      Log Koc:  3.160 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.809E+018  hours   (1.587E+017 days)
    Half-Life from Model Lake : 4.155E+019  hours   (1.731E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.46e-012       1.05         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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