ChemSpider 2D Image | 1,3-Di(indolin-1-yl)propane-1,3-dione | C19H18N2O2

1,3-Di(indolin-1-yl)propane-1,3-dione

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID1721278

More details:

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

1,3-Bis-(2,3-dihydro-indol-1-yl)-propane-1,3-dione
1,3-Di(2,3-dihydro-1H-indol-1-yl)-1,3-propandion [German] [ACD/IUPAC Name]
1,3-Di(2,3-dihydro-1H-indol-1-yl)-1,3-propanedione [ACD/IUPAC Name]
1,3-Di(2,3-dihydro-1H-indol-1-yl)-1,3-propanedione [French] [ACD/IUPAC Name]
1,3-Di(indolin-1-yl)propane-1,3-dione
1,3-Propanedione, 1,3-bis(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
128099-74-1 [RN]
1,3-bis(2,3-dihydro-1H-indol-1-yl)propane-1,3-dione
1,3-bis(2,3-dihydroindol-1-yl)propane-1,3-dione
1,3-Di(2,3-dihydro-1H-indol-1-yl)propane-1,3-dione
More...

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

Bionet2_000153 [DBID]
ZINC03027921 [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: 626.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 315.6±23.9 °C
Index of Refraction: 1.652
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.10
ACD/KOC (pH 5.5): 738.17
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 23.35
ACD/KOC (pH 7.4): 239.04
Polar Surface Area: 41 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 236.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-007 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):  40.19
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1313
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5207
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 11.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.0546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2794 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8925
      Log Koc:  3.951 

 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 = 1.507 (BCF = 32.13)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+007  hours   (5.239E+005 days)
    Half-Life from Model Lake : 1.372E+008  hours   (5.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00576         6.71         1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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