ChemSpider 2D Image | methyl (2-(1H-indol-3-yl)ethyl)carbamate | C12H14N2O2

methyl (2-(1H-indol-3-yl)ethyl)carbamate

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID739474

More details:

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

[2-(1H-Indol-3-yl)éthyl]carbamate de méthyle [French] [ACD/IUPAC Name]
58635-45-3 [RN]
Carbamic acid, N-[2-(1H-indol-3-yl)ethyl]-, methyl ester [ACD/Index Name]
methyl (2-(1H-indol-3-yl)ethyl)carbamate
Methyl [2-(1H-indol-3-yl)ethyl]carbamate [ACD/IUPAC Name]
Methyl-[2-(1H-indol-3-yl)ethyl]carbamat [German] [ACD/IUPAC Name]
[2-(1H-Indol-3-yl)-ethyl]-carbamic acid methyl ester
CARBAMIC ACID, [2-(1H-INDOL-3-YL)ETHYL]-, METHYL ESTER
methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
N-Carbomethoxytryptamine

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

BAS 02171309 [DBID]
ZINC00379050 [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: 437.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.5±24.0 °C
    Index of Refraction: 1.614
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.57
    ACD/KOC (pH 5.5): 411.90
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.57
    ACD/KOC (pH 7.4): 411.90
    Polar Surface Area: 54 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 180.0±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-006  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  450
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  0.00837 Pa (6.28E-005 mm Hg)
  Log Koa (Koawin est  ): 12.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1178 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4231
      Log Koc:  3.626 

 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 = 1.007 (BCF = 10.15)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.653E+008  hours   (2.356E+007 days)
    Half-Life from Model Lake : 6.167E+009  hours   (2.57E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       1.38e-005       1.2          1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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