ChemSpider 2D Image | 5,5-Dimethyl-2-[({2-[4-(phenylacetyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione | C23H31N3O3

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

  • Molecular FormulaC23H31N3O3
  • Average mass397.510 Da
  • Monoisotopic mass397.236542 Da
  • ChemSpider ID2120297

More details:

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

1,3-Cyclohexanedione, 5,5-dimethyl-2-[[[2-[4-(2-phenylacetyl)-1-piperazinyl]ethyl]amino]methylene]- [ACD/Index Name]
5,5-Diméthyl-2-[({2-[4-(2-phénylacétyl)-1-pipérazinyl]éthyl}amino)méthylène]-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5,5-Dimethyl-2-[({2-[4-(phenylacetyl)-1-piperazinyl]ethyl}amino)methylen]-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-[({2-[4-(phenylacetyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione [ACD/IUPAC Name]

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

BAS 03058251 [DBID]
MLS000106144 [DBID]
SMR000103114 [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: 599.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.4±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 62.42
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.10
ACD/KOC (pH 7.4): 324.23
Polar Surface Area: 70 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 337.0±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  968.9
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13383 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 :   1.23E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -20.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7295
   Biowin2 (Non-Linear Model)     :   0.2124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0289
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 20.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  1.95E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.9932 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6388
      Log Koc:  3.805 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.49E+018  hours   (3.954E+017 days)
    Half-Life from Model Lake : 1.035E+020  hours   (4.314E+018 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       9.1e-013        1.04         1000       
   Water     51              4.32e+003    1000       
   Soil      48.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement