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ChemSpider 2D Image | 3,3-Diethyl-1-[(1-piperazinylamino)methyl]-2,4(1H,3H)-pyridinedione | C14H24N4O2

3,3-Diethyl-1-[(1-piperazinylamino)methyl]-2,4(1H,3H)-pyridinedione

  • Molecular FormulaC14H24N4O2
  • Average mass280.366 Da
  • Monoisotopic mass280.189911 Da
  • ChemSpider ID117915

More details:






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

2,4(1H,3H)-Pyridinedione, 3,3-diethyl-1-((1-piperazinylamino)methyl)-
2,4(1H,3H)-Pyridinedione, 3,3-diethyl-1-[(1-piperazinylamino)methyl]- [ACD/Index Name]
3,3-Diethyl-1-[(1-piperazinylamino)methyl]-2,4(1H,3H)-pyridindion [German] [ACD/IUPAC Name]
3,3-Diethyl-1-[(1-piperazinylamino)methyl]-2,4(1H,3H)-pyridinedione [ACD/IUPAC Name]
3,3-Diéthyl-1-[(1-pipérazinylamino)méthyl]-2,4(1H,3H)-pyridinedione [French] [ACD/IUPAC Name]
81424-63-7 [RN]
85985-44-0 [RN]
N-aminomethylpiperazine 3,3-diethyl-2,4-pyridinedione
Napdpd

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 451.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.0±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 238.2±5.0 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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.03E-007 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):  5041
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -15.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8009
   Biowin2 (Non-Linear Model)     :   0.6576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0907
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9889
 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):  9.37E-005 Pa (7.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.4253 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.916 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): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  659
      Log Koc:  2.819 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+014  hours   (1.144E+013 days)
    Half-Life from Model Lake : 2.996E+015  hours   (1.248E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.29e-010       0.991        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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