ChemSpider 2D Image | 1-Phenyl-3,3-bis(pyridin-4-ylmethyl)indolin-2-one | C26H21N3O


  • Molecular FormulaC26H21N3O
  • Average mass391.464 Da
  • Monoisotopic mass391.168457 Da
  • ChemSpider ID3795

More details:

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

105431-72-9 [RN]
1-Phenyl-3,3-bis(4-pyridinylmethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-Phenyl-3,3-bis(4-pyridinylmethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-Phényl-3,3-bis(4-pyridinylméthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)- [ACD/Index Name]

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

C13780 [DBID]
DuP 996 [DBID]
DuP-996 [DBID]
EU-0100732 [DBID]
Lopac-L-134 [DBID]
NCGC00015590-01 [DBID]
NCGC00025338-01 [DBID]
nchembio874-comp4 [DBID]
Tocris-1999 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.5±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 57.17
ACD/KOC (pH 5.5): 366.83
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.62
ACD/KOC (pH 7.4): 2365.06
Polar Surface Area: 46 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 311.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-012  (Modified Grain method)
    Subcooled liquid VP: 6.49E-010 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):  45.2
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5157
   Biowin2 (Non-Linear Model)     :   0.1295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2969
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4316
 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):  8.65E-008 Pa (6.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  1.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4362 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.81E+006
      Log Koc:  6.893 

 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 = 2.170 (BCF = 148.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.059E+012  hours   (2.108E+011 days)
    Half-Life from Model Lake : 5.519E+013  hours   (2.299E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       8.81e-007       7.05         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr


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