ChemSpider 2D Image | 2-[1-Methyl-2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione | C16H19N3O3

2-[1-Methyl-2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID2120507

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[1-methyl-2-(4-methyl-1-piperazinyl)-2-oxoethyl]- [ACD/Index Name]
2-[1-(4-Methyl-1-piperazinyl)-1-oxo-2-propanyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[1-(4-Methyl-1-piperazinyl)-1-oxo-2-propanyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[1-(4-Méthyl-1-pipérazinyl)-1-oxo-2-propanyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[1-Methyl-2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione
2-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
2-[1-methyl-2-(4-methyl-1-piperazinyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
2-[1-methyl-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
53646-68-7 [RN]

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

AG-690/09794040 [DBID]
BAS 00380531 [DBID]
BIM-0019526.P001 [DBID]
CBMicro_019803 [DBID]
MLS000059183 [DBID]
SMR000069555 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 214.5±19.7 °C
Index of Refraction: 1.600
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.43
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 82.91
Polar Surface Area: 61 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 233.0±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-011  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  403.3
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6090
   Biowin2 (Non-Linear Model)     :   0.3096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2242  (months      )
   Biowin4 (Primary Survey Model) :   3.3304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9934
 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):  9.63E-007 Pa (7.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  73.8 
   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 = 135.2983 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 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    :  178.5
      Log Koc:  2.252 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.066E+012  hours   (3.361E+011 days)
    Half-Life from Model Lake :   8.8E+013  hours   (3.667E+012 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       2.63e-007       1.9          1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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