ChemSpider 2D Image | 3-[(4-methoxyphenyl)imino]indolin-2-one | C15H12N2O2


  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID428859

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-[(4-methoxyphenyl)imino]-, (3E)-
2H-Indol-2-one, 3-[(4-methoxyphenyl)amino]- [ACD/Index Name]
3-[(4-Methoxyphenyl)amino]-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[(4-Methoxyphenyl)amino]-2H-indol-2-one [ACD/IUPAC Name]
3-[(4-Méthoxyphényl)amino]-2H-indol-2-one [French] [ACD/IUPAC Name]
1H-Indol-2-one, 2,3-dihydro-3-(4-methoxyphenylimino)-
2H-indol-2-one, 1,3-dihydro-3-[(4-methoxyphenyl)imino]-

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

A0609/0028190 [DBID]
AIDS112585 [DBID]
AIDS-112585 [DBID]
BAS 00549023 [DBID]
CBDivE_002056 [DBID]
MLS000052977 [DBID]
MLS000100588 [DBID]
SMR000015424 [DBID]
ZINC00047759 [DBID]
ZINC00047760 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.1±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.97
ACD/KOC (pH 5.5): 217.88
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.97
ACD/KOC (pH 7.4): 217.88
Polar Surface Area: 51 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 200.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  20.63
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5256
   Biowin2 (Non-Linear Model)     :   0.4422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0572
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0191
 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):  0.00052 Pa (3.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.0979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0791 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+004
      Log Koc:  4.011 

 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 = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.079E+006  hours   (1.699E+005 days)
    Half-Life from Model Lake : 4.449E+007  hours   (1.854E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00208         1.82         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.998           8.1e+003     0          
     Persistence Time: 1.81e+003 hr


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