Found 146 results

Search term: MF = 'C_{32}H_{24}N_{2}O_{2}'
ChemSpider 2D Image | (3E,3'E)-2,2'-(1,2-Ethanediyl)bis(3-benzylidene-1-isoindolinone) | C32H24N2O2

(3E,3'E)-2,2'-(1,2-Ethanediyl)bis(3-benzylidene-1-isoindolinone)

  • Molecular FormulaC32H24N2O2
  • Average mass468.545 Da
  • Monoisotopic mass468.183777 Da
  • ChemSpider ID1652142

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,3'E)-2,2'-(1,2-Ethandiyl)bis(3-benzyliden-1-isoindolinon) [German] [ACD/IUPAC Name]
(3E,3'E)-2,2'-(1,2-Ethanediyl)bis(3-benzylidene-1-isoindolinone) [ACD/IUPAC Name]
(3E,3'E)-2,2'-(1,2-Éthanediyl)bis(3-benzylidène-1-isoindolinone) [French] [ACD/IUPAC Name]
1H-Isoindol-1-one, 2,2'-(1,2-ethanediyl)bis[2,3-dihydro-3-(phenylmethylene)-, (3E,3'E)- [ACD/Index Name]
2-{2-[1-oxo-3-(phenylmethylene)benzo[c]azolin-2-yl]ethyl}-3-(phenylmethylene)benzo[c]azolin-1-one

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

A3424/0145268 [DBID]
ZINC02857887 [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: 708.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 319.8±25.2 °C
Index of Refraction: 1.726
Molar Refractivity: 143.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33562.63
ACD/KOC (pH 5.5): 60421.48
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33562.71
ACD/KOC (pH 7.4): 60421.61
Polar Surface Area: 41 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 361.3±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-016  (Modified Grain method)
    Subcooled liquid VP: 3.36E-013 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):  0.05183
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -13.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2010
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0993  (months      )
   Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1694
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6761
 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):  4.48E-011 Pa (3.36E-013 mm Hg)
  Log Koa (Koawin est  ): 18.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E+004 
       Octanol/air (Koa) model:  8.73E+005 
   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 = 150.7088 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.743 Min
   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    :  1.38E+007
      Log Koc:  7.140 

 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 = 3.214 (BCF = 1637)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+012  hours   (6.385E+010 days)
    Half-Life from Model Lake : 1.672E+013  hours   (6.966E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.00584         0.413        1000       
   Water     7.57            1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  27.5            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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