ChemSpider 2D Image | Diethyl acetamido[(5-methoxy-1H-indol-3-yl)methyl]malonate | C19H24N2O6

Diethyl acetamido[(5-methoxy-1H-indol-3-yl)methyl]malonate

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID2304949

More details:

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

Acétamido[(5-méthoxy-1H-indol-3-yl)méthyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido[(5-methoxy-1H-indol-3-yl)methyl]malonate [ACD/IUPAC Name]
Diethyl-acetamido[(5-methoxy-1H-indol-3-yl)methyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-[(5-methoxy-1H-indol-3-yl)methyl]-, diethyl ester [ACD/Index Name]
2-Acetylamino-2-(5-methoxy-1H-indol-3-ylmethyl)-malonic acid diethyl ester
5-22-14-00323 [Beilstein]
54744-69-3 [RN]
Diethyl (acetylamino)((5-methoxy-1H-indol-3-yl)methyl)propanedioate
diethyl (acetylamino)[(5-methoxy-1H-indol-3-yl)methyl]propanedioate
DIETHYL 2-ACETAMIDO-2-[(5-METHOXY-1H-INDOL-3-YL)METHYL]PROPANEDIOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0354421 [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: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.42
ACD/KOC (pH 5.5): 456.25
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.42
ACD/KOC (pH 7.4): 456.24
Polar Surface Area: 107 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 303.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  69.17
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1295
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2485  (months      )
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7469
   Biowin6 (MITI Non-Linear Model):   0.6110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  1.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9038 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1869
      Log Koc:  3.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.915 (BCF = 8.227)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+014  hours   (9.28E+012 days)
    Half-Life from Model Lake :  2.43E+015  hours   (1.012E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       9.35e-009       1.22         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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