ChemSpider 2D Image | MFCD01914891 | C19H20N4O2

MFCD01914891

  • Molecular FormulaC19H20N4O2
  • Average mass336.388 Da
  • Monoisotopic mass336.158630 Da
  • ChemSpider ID593651

More details:

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

(3E)-3-{[4-(2-Methoxyphenyl)piperazin-1-yl]imino}-1,3-dihydro-2H-indol-2-one
2H-indol-2-one, 1,3-dihydro-3-[[4-(2-methoxyphenyl)-1-piperazinyl]imino]-, (3E)-
2H-Indol-2-one, 3-[[4-(2-methoxyphenyl)-1-piperazinyl]amino]- [ACD/Index Name]
3-((4-(2-METHOXYPHENYL)-1-PIPERAZINYL)IMINO)-1,3-DIHYDRO-2H-INDOL-2-ONE
3-{[4-(2-Methoxyphenyl)-1-piperazinyl]amino}-2H-indol-2-on [German] [ACD/IUPAC Name]
3-{[4-(2-Methoxyphenyl)-1-piperazinyl]amino}-2H-indol-2-one [ACD/IUPAC Name]
3-{[4-(2-Méthoxyphényl)-1-pipérazinyl]amino}-2H-indol-2-one [French] [ACD/IUPAC Name]
MFCD01914891
3-[[4-(2-methoxyphenyl)piperazin-1-yl]amino]indol-2-one
3-{[4-(2-methoxyphenyl)-1-piperazinyl]imino}-1,3-dihydro-2H-indol-2-one
More...

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

ZINC00046712 [DBID]
AF-399/37285071 [DBID]
BIM-0030028.P001 [DBID]
CBMicro_030024 [DBID]
ZINC00046713 [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: 545.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.4±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.47
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 3.95
    ACD/KOC (pH 7.4): 83.10
    Polar Surface Area: 57 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 258.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-010  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  62.38
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.1490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1429  (months      )
   Biowin4 (Primary Survey Model) :   3.1515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2962
 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):  4.73E-006 Pa (3.55E-008 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.6867 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.501 Min
   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): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.26E+005
      Log Koc:  5.100 

 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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+011  hours   (7.891E+009 days)
    Half-Life from Model Lake : 2.066E+012  hours   (8.609E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.19e-006       0.762        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement