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Search term: MF = 'C_{23}H_{20}N_{2}O_{5}'
ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2-[3-(2-furoyl)-1H-indol-1-yl]acetamide | C23H20N2O5

N-(2,5-Dimethoxyphenyl)-2-[3-(2-furoyl)-1H-indol-1-yl]acetamide

  • Molecular FormulaC23H20N2O5
  • Average mass404.415 Da
  • Monoisotopic mass404.137207 Da
  • ChemSpider ID930764

More details:

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

1H-Indole-1-acetamide, N-(2,5-dimethoxyphenyl)-3-(2-furanylcarbonyl)- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-2-[3-(2-furoyl)-1H-indol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-[3-(2-furoyl)-1H-indol-1-yl]acetamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-[3-(2-furoyl)-1H-indol-1-yl]acétamide [French] [ACD/IUPAC Name]
N-(2,5-Dimethoxy-phenyl)-2-[3-(furan-2-carbonyl)-indol-1-yl]-acetamide
N-(2,5-dimethoxyphenyl)-2-[3-(furan-2-ylcarbonyl)-1H-indol-1-yl]acetamide

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

BAS 08196792 [DBID]
ChemDiv2_005124 [DBID]
MLS000066495 [DBID]
SMR000081550 [DBID]
ZINC00811904 [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: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.74
ACD/KOC (pH 5.5): 2383.24
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.76
ACD/KOC (pH 7.4): 2383.37
Polar Surface Area: 83 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 316.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-013  (Modified Grain method)
    Subcooled liquid VP: 8.69E-011 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):  3.854
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.424E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -16.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0358
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1125  (months      )
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9505
 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):  1.16E-008 Pa (8.69E-011 mm Hg)
  Log Koa (Koawin est  ): 19.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  6.92E+006 
   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 = 298.1155 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.833 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.84E+004
      Log Koc:  4.265 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+014  hours   (2.465E+013 days)
    Half-Life from Model Lake : 6.455E+015  hours   (2.689E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.75e-007       0.861        1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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