ChemSpider 2D Image | 1,5-Bis-(2,3-dihydro-indol-1-yl)-pentane-1,5-dione | C21H22N2O2

1,5-Bis-(2,3-dihydro-indol-1-yl)-pentane-1,5-dione

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID649580

More details:

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

1,5-Bis-(2,3-dihydro-indol-1-yl)-pentane-1,5-dione
1,5-Di(2,3-dihydro-1H-indol-1-yl)-1,5-pentandion [German] [ACD/IUPAC Name]
1,5-Di(2,3-dihydro-1H-indol-1-yl)-1,5-pentanedione [ACD/IUPAC Name]
1,5-Di(2,3-dihydro-1H-indol-1-yl)-1,5-pentanedione [French] [ACD/IUPAC Name]
1,5-Pentanedione, 1,5-bis(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
1,1'-(1,5-dioxo-1,5-pentanediyl)diindoline
1,1'-(1,5-dioxopentane-1,5-diyl)diindoline
1,5-bis(2,3-dihydroindol-1-yl)pentane-1,5-dione
1,5-di(2,3-dihydro-1H-indol-1-yl)pentane-1,5-dione
1,5-diindolinylpentane-1,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02932511 [DBID]
ChemDiv3_002623 [DBID]
MLS000062165 [DBID]
SMR000070966 [DBID]
ZINC00182669 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 318.3±23.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.75
    ACD/KOC (pH 5.5): 1326.42
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.76
    ACD/KOC (pH 7.4): 1326.53
    Polar Surface Area: 41 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 269.6±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):  495.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-010  (Modified Grain method)
    Subcooled liquid VP: 3.66E-008 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):  27.06
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.407E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1180
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2020  (months      )
   Biowin4 (Primary Survey Model) :   3.6390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1125
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4687
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 11.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  0.0309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1198 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.036E+004
      Log Koc:  4.482 

 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 = 1.512 (BCF = 32.52)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+006  hours   (3.098E+005 days)
    Half-Life from Model Lake : 8.111E+007  hours   (3.38E+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       0.0215          5.95         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.224           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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