ChemSpider 2D Image | Indole-2,3-dione, 1-(4-phenyl-1-piperazinylmethyl)- | C19H19N3O2

Indole-2,3-dione, 1-(4-phenyl-1-piperazinylmethyl)-

  • Molecular FormulaC19H19N3O2
  • Average mass321.373 Da
  • Monoisotopic mass321.147736 Da
  • ChemSpider ID521857

More details:

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

1-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole-2,3-dione
1-[(4-Phenyl-1-piperazinyl)methyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[(4-Phenyl-1-piperazinyl)methyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[(4-Phényl-1-pipérazinyl)méthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[(4-phenylpiperazin-1-yl)methyl]-1H-indole-2,3-dione
1H-Indole-2,3-dione, 1-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
Indole-2,3-dione, 1-(4-phenyl-1-piperazinylmethyl)-
1-((4-phenylpiperazin-1-yl)methyl)indoline-2,3-dione
1-[(4-phenylpiperazin-1-yl)methyl]indole-2,3-dione
1-[(4-phenylpiperazinyl)methyl]benzo[d]azoline-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00344578 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 228.4±25.2 °C
Index of Refraction: 1.646
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 52.73
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.06
ACD/KOC (pH 7.4): 271.89
Polar Surface Area: 44 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 249.0±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-008 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):  864.2
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3115.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5223
   Biowin2 (Non-Linear Model)     :   0.1809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.0184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9763
 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):  4.32E-006 Pa (3.24E-008 mm Hg)
  Log Koa (Koawin est  ): 12.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.2231 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.482 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  875.1
      Log Koc:  2.942 

 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 = 0.226 (BCF = 1.682)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.173E+010  hours   (9.055E+008 days)
    Half-Life from Model Lake : 2.371E+011  hours   (9.878E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.91e-005       0.849        1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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