ChemSpider 2D Image | ETHYL 2-(5-(BENZYLOXY)-1H-INDOL-3-YL)ETHYLCARBAMATE | C20H22N2O3

ETHYL 2-(5-(BENZYLOXY)-1H-INDOL-3-YL)ETHYLCARBAMATE

  • Molecular FormulaC20H22N2O3
  • Average mass338.400 Da
  • Monoisotopic mass338.163055 Da
  • ChemSpider ID2109307

More details:

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

{2-[5-(Benzyloxy)-1H-indol-3-yl]éthyl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-[5-(phenylmethoxy)-1H-indol-3-yl]ethyl]-, ethyl ester [ACD/Index Name]
Ethyl {2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}carbamate [ACD/IUPAC Name]
ETHYL 2-(5-(BENZYLOXY)-1H-INDOL-3-YL)ETHYLCARBAMATE
ethyl 2-[5-(benzyloxy)-1H-indol-3-yl]ethylcarbamate
ethyl N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}carbamate
Ethyl-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}carbamat [German] [ACD/IUPAC Name]
MFCD00377910 [MDL number]
[2-(5-Benzyloxy-1H-indol-3-yl)-ethyl]-carbamic acid ethyl ester
103857-29-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_003266 [DBID]
ZINC00190881 [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: 565.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.5±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1158.31
ACD/KOC (pH 5.5): 5428.55
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1158.30
ACD/KOC (pH 7.4): 5428.52
Polar Surface Area: 63 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 281.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-008 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):  1.052
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -12.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9806
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0811
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2167
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 16.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.6579 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+005
      Log Koc:  5.349 

 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 = 2.762 (BCF = 578.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+011  hours   (4.622E+009 days)
    Half-Life from Model Lake :  1.21E+012  hours   (5.042E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.14e-006       1.13         1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.51            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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