Found 41 results

Search term: MF = 'C_{22}H_{23}NO_{9}'
ChemSpider 2D Image | 5,5'-[(2-Oxo-2,3-dihydro-1H-indole-1,3-diyl)bis(methylene)]bis(2,2-dimethyl-1,3-dioxane-4,6-dione) | C22H23NO9

5,5'-[(2-Oxo-2,3-dihydro-1H-indole-1,3-diyl)bis(methylene)]bis(2,2-dimethyl-1,3-dioxane-4,6-dione)

  • Molecular FormulaC22H23NO9
  • Average mass445.419 Da
  • Monoisotopic mass445.137268 Da
  • ChemSpider ID9986997

More details:

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

1,3-Dioxane-4,6-dione, 5,5'-[(2,3-dihydro-2-oxo-1H-indole-1,3-diyl)bis(methylene)]bis[2,2-dimethyl- [ACD/Index Name]
5,5'-[(2-Oxo-2,3-dihydro-1H-indol-1,3-diyl)dimethylen]bis(2,2-dimethyl-1,3-dioxan-4,6-dion) [German] [ACD/IUPAC Name]
5,5'-[(2-Oxo-2,3-dihydro-1H-indole-1,3-diyl)bis(methylene)]bis(2,2-dimethyl-1,3-dioxane-4,6-dione) [ACD/IUPAC Name]
5,5'-[(2-Oxo-2,3-dihydro-1H-indole-1,3-diyl)diméthylène]bis(2,2-diméthyl-1,3-dioxane-4,6-dione) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 817.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 448.0±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.65
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.65
Polar Surface Area: 126 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 333.2±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) =  10.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-017  (Modified Grain method)
    Subcooled liquid VP: 7.64E-014 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):  4.327e-006
       log Kow used: 10.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.03  (KowWin est)
  Log Kaw used:  -16.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1292
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2224  (months      )
   Biowin4 (Primary Survey Model) :   3.9510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1723
   Biowin6 (MITI Non-Linear Model):   0.9280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3633
 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):  1.02E-011 Pa (7.64E-014 mm Hg)
  Log Koa (Koawin est  ): 26.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+005 
       Octanol/air (Koa) model:  5.41E+013 
   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 =  26.4054 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.61E+004
      Log Koc:  4.207 

 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 = 0.658 (BCF = 4.555)
       log Kow used: 10.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+015  hours   (4.327E+013 days)
    Half-Life from Model Lake : 1.133E+016  hours   (4.72E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       7.39e-005       9.72         1000       
   Water     1.15            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.25e+003 hr

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