Found 54 results

Search term: MF = 'C_{24}H_{16}Cl_{2}N_{2}O'
ChemSpider 2D Image | (3Z)-3-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1,3-dihydro-2H-indol-2-one | C24H16Cl2N2O

(3Z)-3-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC24H16Cl2N2O
  • Average mass419.303 Da
  • Monoisotopic mass418.063965 Da
  • ChemSpider ID10830390

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-{[1-(3,4-Dichlorbenzyl)-1H-indol-3-yl]methylen}-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]méthylène}-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[[1-[(3,4-dichlorophenyl)methyl]-1H-indol-3-yl]methylene]-1,3-dihydro-, (3Z)- [ACD/Index Name]
(3Z)-3-{[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]methylidene}-1,3-dihydro-2H-indol-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.3±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22631.41
ACD/KOC (pH 5.5): 45570.85
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22631.53
ACD/KOC (pH 7.4): 45571.10
Polar Surface Area: 34 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 307.6±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-014  (Modified Grain method)
    Subcooled liquid VP: 3.74E-011 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):  0.004499
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00068975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -12.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3932
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8051  (months      )
   Biowin4 (Primary Survey Model) :   3.1175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3472
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7624
 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):  4.99E-009 Pa (3.74E-011 mm Hg)
  Log Koa (Koawin est  ): 19.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  602 
       Octanol/air (Koa) model:  6.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2333 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.396E+006
      Log Koc:  6.531 

 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 = 4.451 (BCF = 2.824e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+011  hours   (1.084E+010 days)
    Half-Life from Model Lake : 2.837E+012  hours   (1.182E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.000424        0.567        1000       
   Water     1.46            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

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