ChemSpider 2D Image | 1-(4-(Diethylamino)benzyl)-4-hexyl-2,3-piperazinedione | C21H33N3O2

1-(4-(Diethylamino)benzyl)-4-hexyl-2,3-piperazinedione

  • Molecular FormulaC21H33N3O2
  • Average mass359.506 Da
  • Monoisotopic mass359.257263 Da
  • ChemSpider ID91015

More details:

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

1-(4-(Diethylamino)benzyl)-4-hexyl-2,3-piperazinedione
1-(4-diethylaminobenzyl)-4-n-hexyl-2,3-dioxopiperazine
1-[4-(Diethylamino)benzyl]-4-hexyl-2,3-piperazindion [German] [ACD/IUPAC Name]
1-[4-(Diethylamino)benzyl]-4-hexyl-2,3-piperazinedione [ACD/IUPAC Name]
1-[4-(Diéthylamino)benzyl]-4-hexyl-2,3-pipérazinedione [French] [ACD/IUPAC Name]
2,3-Piperazinedione, 1-[[4-(diethylamino)phenyl]methyl]-4-hexyl- [ACD/Index Name]
1-((4-(Diethylamino)phenyl)methyl)-4-hexyl-2,3-piperazinedione
1-(p-(Diethylamino)benzyl)-4-hexyl-2,3-piperazinedione
1-[(4-diethylaminophenyl)methyl]-4-hexylpiperazine-2,3-dione
1-{[4-(DIETHYLAMINO)PHENYL]METHYL}-4-HEXYLPIPERAZINE-2,3-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS129594 [DBID]
AIDS-129594 [DBID]
BRN 5766636 [DBID]
NSC 355639 [DBID]
NSC355639 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 194.9±21.6 °C
Index of Refraction: 1.549
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 34.99
ACD/KOC (pH 5.5): 274.93
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.07
ACD/KOC (pH 7.4): 1399.20
Polar Surface Area: 44 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 334.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-011  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  1.654
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.74 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3781
 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):  9.31E-007 Pa (6.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  52.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7721 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2517
      Log Koc:  3.401 

 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 = 2.470 (BCF = 295.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.304E+008  hours   (3.043E+007 days)
    Half-Life from Model Lake : 7.967E+009  hours   (3.32E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00195         1.03         1000       
   Water     11              900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.45            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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