ChemSpider 2D Image | 3-(Mesitylamino)-2H-indol-2-one | C17H16N2O

3-(Mesitylamino)-2H-indol-2-one

  • Molecular FormulaC17H16N2O
  • Average mass264.322 Da
  • Monoisotopic mass264.126251 Da
  • ChemSpider ID617277

More details:

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

(3E)-3-(Mesitylimino)-1,3-dihydro-2H-indol-2-one
(3E)-3-[(2,4,6-trimethylphenyl)imino]-1,3-dihydro-2H-indol-2-one
(3Z)-3-(Mesitylimino)-1,3-dihydro-2H-indol-2-one
2H-Indol-2-one, 1,3-dihydro-3-[(2,4,6-trimethylphenyl)imino]-, (3E)-
2H-indol-2-one, 1,3-dihydro-3-[(2,4,6-trimethylphenyl)imino]-, (3Z)-
2H-Indol-2-one, 3-[(2,4,6-trimethylphenyl)amino]- [ACD/Index Name]
3-(Mesitylamino)-2H-indol-2-on [German] [ACD/IUPAC Name]
3-(Mesitylamino)-2H-indol-2-one [ACD/IUPAC Name]
3-(Mésitylamino)-2H-indol-2-one [French] [ACD/IUPAC Name]
(3Z)-3-[(2,4,6-trimethylphenyl)imino]-1,3-dihydro-2H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0609/0028191 [DBID]
CBDivE_010398 [DBID]
EU-0069729 [DBID]
ZINC00095551 [DBID]
ZINC00095554 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 79.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.07
    ACD/KOC (pH 5.5): 974.04
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.07
    ACD/KOC (pH 7.4): 974.04
    Polar Surface Area: 41 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 224.8±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-006 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):  0.8202
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -6.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.2849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0664
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0420
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5935 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 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): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.378E+004
      Log Koc:  4.805 

 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 = 3.249 (BCF = 1775)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+005  hours   (7642 days)
    Half-Life from Model Lake : 2.001E+006  hours   (8.337E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0233          1.6          1000       
   Water     8.93            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  27              8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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