ChemSpider 2D Image | 1-[4-(Diethylamino)-3-methylbenzyl]-4-hexyl-2,3-piperazinedione | C22H35N3O2

1-[4-(Diethylamino)-3-methylbenzyl]-4-hexyl-2,3-piperazinedione

  • Molecular FormulaC22H35N3O2
  • Average mass373.532 Da
  • Monoisotopic mass373.272919 Da
  • ChemSpider ID2321224

More details:

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

1-[4-(Diethylamino)-3-methylbenzyl]-4-hexyl-2,3-piperazindion [German] [ACD/IUPAC Name]
1-[4-(Diethylamino)-3-methylbenzyl]-4-hexyl-2,3-piperazinedione [ACD/IUPAC Name]
1-[4-(Diéthylamino)-3-méthylbenzyl]-4-hexyl-2,3-pipérazinedione [French] [ACD/IUPAC Name]
2,3-Piperazinedione, 1-[[4-(diethylamino)-3-methylphenyl]methyl]-4-hexyl- [ACD/Index Name]
1-(4-(Diethylamino)-3-methylbenzyl)-4-hexyl-2,3-piperazinedione
1-(4-Diethylamino-3-methyl)benzyl-4-n-hexyl-2,3-dioxopiperazine
1-[(4-diethylamino-3-methylphenyl)methyl]-4-hexylpiperazine-2,3-dione
1-{[4-(DIETHYLAMINO)-3-METHYLPHENYL]METHYL}-4-HEXYLPIPERAZINE-2,3-DIONE
2,3-Piperazinedione, 1-(4-(diethylamino)-3-methylbenzyl)-4-hexyl-
77918-02-6 [RN]

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

BRN 5631126 [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: 497.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 192.9±21.6 °C
Index of Refraction: 1.547
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 23.56
ACD/KOC (pH 5.5): 155.33
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 294.91
ACD/KOC (pH 7.4): 1944.58
Polar Surface Area: 44 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 350.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.463
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9479
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2340  (months      )
   Biowin4 (Primary Survey Model) :   3.6322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1663
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6545
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  163 
   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 = 271.3581 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.380 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4161
      Log Koc:  3.619 

 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 = 2.892 (BCF = 779.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.736E+008  hours   (2.806E+007 days)
    Half-Life from Model Lake : 7.348E+009  hours   (3.062E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00244         0.946        1000       
   Water     7.68            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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