Found 33 results

Search term: MF = 'C_{23}H_{25}NO_{10}'
ChemSpider 2D Image | 3-[Ethoxy(oxo)acetyl]-1-(2,3,4-tri-O-acetylpentopyranosyl)-1H-indole | C23H25NO10

3-[Ethoxy(oxo)acetyl]-1-(2,3,4-tri-O-acetylpentopyranosyl)-1H-indole

  • Molecular FormulaC23H25NO10
  • Average mass475.445 Da
  • Monoisotopic mass475.147858 Da
  • ChemSpider ID10177660

More details:

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

1H-Indole, 3-(2-ethoxy-1,2-dioxoethyl)-1-(2,3,4-tri-O-acetylpentopyranosyl)- [ACD/Index Name]
3-(2-Éthoxy-2-oxoacétyl)-1-(2,3,4-tri-O-acétylpentopyranosyl)-1H-indole [French] [ACD/IUPAC Name]
3-[Ethoxy(oxo)acetyl]-1-(2,3,4-tri-O-acetylpentopyranosyl)-1H-indol [German] [ACD/IUPAC Name]
3-[Ethoxy(oxo)acetyl]-1-(2,3,4-tri-O-acetylpentopyranosyl)-1H-indole [ACD/IUPAC Name]

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

MLS000585362 [DBID]
SMR000204125 [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: 587.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 115.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.81
ACD/KOC (pH 5.5): 756.51
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.81
ACD/KOC (pH 7.4): 756.51
Polar Surface Area: 136 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 343.1±7.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  3.032
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -18.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8706
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7006  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8357
   Biowin6 (MITI Non-Linear Model):   0.3327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5346
 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):  3.01E-007 Pa (2.26E-009 mm Hg)
  Log Koa (Koawin est  ): 21.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96 
       Octanol/air (Koa) model:  4.15E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.8249 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  830.8
      Log Koc:  2.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.845E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.491  days   
  Kb Half-Life at pH 7:       1.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.581 (BCF = 38.12)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.672E+016  hours   (4.03E+015 days)
    Half-Life from Model Lake : 1.055E+018  hours   (4.396E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       5.96e-011       1.44         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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