ChemSpider 2D Image | 3-{[4-(4-Chlorophenyl)-1-piperazinyl]amino}-2H-indol-2-one | C18H17ClN4O

3-{[4-(4-Chlorophenyl)-1-piperazinyl]amino}-2H-indol-2-one

  • Molecular FormulaC18H17ClN4O
  • Average mass340.807 Da
  • Monoisotopic mass340.109100 Da
  • ChemSpider ID622260

More details:

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

2H-Indol-2-one, 3-[[4-(4-chlorophenyl)-1-piperazinyl]amino]- [ACD/Index Name]
2H-indol-2-one, 3-[[4-(4-chlorophenyl)-1-piperazinyl]imino]-1,3-dihydro-
3-{[4-(4-Chlorophenyl)-1-piperazinyl]amino}-2H-indol-2-one [ACD/IUPAC Name]
3-{[4-(4-Chlorophényl)-1-pipérazinyl]amino}-2H-indol-2-one [French] [ACD/IUPAC Name]
3-{[4-(4-Chlorphenyl)-1-piperazinyl]amino}-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[[4-(4-chlorophenyl)piperazin-1-yl]amino]indol-2-one
3-[4-(4-Chloro-phenyl)-piperazin-1-ylimino]-1,3-dihydro-indol-2-one
3-{[4-(4-chlorophenyl)-1-piperazinyl]imino}-1,3-dihydro-2H-indol-2-one
3-{[4-(4-chlorophenyl)piperazin-1-yl]imino}-1,3-dihydro-2H-indol-2-one
3-{[4-(4-CHLOROPHENYL)PIPERAZIN-1-YL]IMINO}-1H-INDOL-2-ONE
More...

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

AG-690/37079024 [DBID]
ZINC00107088 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 551.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.3±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 7.25
    ACD/KOC (pH 5.5): 117.53
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.51
    ACD/KOC (pH 7.4): 235.24
    Polar Surface Area: 48 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 245.9±7.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  19.38
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -11.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1976
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9846  (months      )
   Biowin4 (Primary Survey Model) :   2.9027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7969
 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):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  84.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.8759 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.808E+005
      Log Koc:  5.448 

 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 = 1.608 (BCF = 40.58)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+010  hours   (6.334E+008 days)
    Half-Life from Model Lake : 1.658E+011  hours   (6.91E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       9.64e-006       1.02         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement