ChemSpider 2D Image | 3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl 2-furoate | C26H25NO6

3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl 2-furoate

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID1029515

More details:






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

2-Furancarboxylic acid, 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl ester [ACD/Index Name]
2-Furoate de 3-acétyl-1-[2-(3,4-diméthoxyphényl)éthyl]-2-méthyl-1H-indol-5-yle [French] [ACD/IUPAC Name]
3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl 2-furoate [ACD/IUPAC Name]
3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl-2-furoat [German] [ACD/IUPAC Name]
[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] furan-2-carboxylate
342398-67-8 [RN]
3-acetyl-1-(3,4-dimethoxyphenethyl)-2-methyl-1H-indol-5-yl furan-2-carboxylate
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1H-indol-5-yl furan-2-carboxylate
C26H25NO6

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

AE-848/37018070 [DBID]
EU-0047271 [DBID]
MLS000534798 [DBID]
SMR000142254 [DBID]
ZINC00999199 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 628.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1190.94
ACD/KOC (pH 5.5): 5537.58
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1190.94
ACD/KOC (pH 7.4): 5537.58
Polar Surface Area: 80 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 364.5±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 7.15E-010 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):  0.112
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0887
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0621  (months      )
   Biowin4 (Primary Survey Model) :   3.4260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5931
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9668 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.765E+005
      Log Koc:  5.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.069E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.502  days   
  Kb Half-Life at pH 7:      75.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.193 (BCF = 155.9)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.664E+010  hours   (1.527E+009 days)
    Half-Life from Model Lake : 3.997E+011  hours   (1.666E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000273        1.09         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 3.32e+003 hr




                    

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