ChemSpider 2D Image | 3,3'-(1,3-Benzodioxol-5-ylmethylene)bis(1H-indole) | C24H18N2O2

3,3'-(1,3-Benzodioxol-5-ylmethylene)bis(1H-indole)

  • Molecular FormulaC24H18N2O2
  • Average mass366.412 Da
  • Monoisotopic mass366.136841 Da
  • ChemSpider ID3411048

More details:

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

1H-Indole, 3,3'-(1,3-benzodioxol-5-ylmethylene)bis- [ACD/Index Name]
3,3'-(1,3-Benzodioxol-5-ylmethylen)bis(1H-indol) [German] [ACD/IUPAC Name]
3,3'-(1,3-Benzodioxol-5-ylmethylene)bis(1H-indole) [ACD/IUPAC Name]
3,3'-(1,3-Benzodioxol-5-ylméthylène)bis(1H-indole) [French] [ACD/IUPAC Name]
3,3'-(1,3-benzodioxol-5-ylmethanediyl)bis(1H-indole)
3,3'-(benzo[d][1,3]dioxol-5-ylmethylene)bis(1H-indole)
3-[(2H-1,3-benzodioxol-5-yl)(1H-indol-3-yl)methyl]-1H-indole
3-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-1H-indole
5-(diindol-3-ylmethyl)-2H-benzo[d]1,3-dioxolene

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

ZINC04159150 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 209.4±21.8 °C
Index of Refraction: 1.761
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5846.09
ACD/KOC (pH 5.5): 17294.74
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5846.09
ACD/KOC (pH 7.4): 17294.74
Polar Surface Area: 50 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 268.7±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  0.002514
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8916
   Biowin2 (Non-Linear Model)     :   0.9468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1983  (months      )
   Biowin4 (Primary Survey Model) :   3.4048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2499
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 19.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  5.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.2584 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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    :  5.23E+006
      Log Koc:  6.719 

 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 = 3.972 (BCF = 9382)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.186E+011  hours   (3.828E+010 days)
    Half-Life from Model Lake : 1.002E+013  hours   (4.176E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       3.22e-006       1.03         1000       
   Water     2.24            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

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