ChemSpider 2D Image | Methyl [2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate | C13H16N2O3

Methyl [2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

  • Molecular FormulaC13H16N2O3
  • Average mass248.278 Da
  • Monoisotopic mass248.116089 Da
  • ChemSpider ID809788

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

[2-(5-Méthoxy-1H-indol-3-yl)éthyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-, methyl ester [ACD/Index Name]
Methyl [2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate [ACD/IUPAC Name]
Methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamat [German] [ACD/IUPAC Name]
5-methoxy-Nb-(methoxycarbonyl)tryptamine
67199-10-4 [RN]
AC1LID4S
AGN-PC-0JY6FV
Carbamic acid, [2-(5-methoxy-1H-indol-3-yl)ethyl]-, methyl ester
CHEMBL3233986
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00519625 [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: 469.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.9±25.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.56
    ACD/KOC (pH 5.5): 354.08
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.56
    ACD/KOC (pH 7.4): 354.08
    Polar Surface Area: 63 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 204.0±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.7E-005 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):  264
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -11.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1527
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3774
 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):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 13.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9474 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3012
      Log Koc:  3.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.528E-006  L/mol-sec
  Kb Half-Life at pH 8:    2917.373  years  
  Kb Half-Life at pH 7: 2.917E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.069 (BCF = 11.72)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+010  hours   (4.243E+008 days)
    Half-Life from Model Lake : 1.111E+011  hours   (4.628E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       8.34e-007       1.2          1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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