ChemSpider 2D Image | Ethyl 5-{2-hydroxy-3-[(1-hydroxy-2-butanyl)amino]propoxy}-1,2-dimethyl-1H-indole-3-carboxylate | C20H30N2O5

Ethyl 5-{2-hydroxy-3-[(1-hydroxy-2-butanyl)amino]propoxy}-1,2-dimethyl-1H-indole-3-carboxylate

  • Molecular FormulaC20H30N2O5
  • Average mass378.463 Da
  • Monoisotopic mass378.215485 Da
  • ChemSpider ID2489347

More details:

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

1H-Indole-3-carboxylic acid, 5-[2-hydroxy-3-[[1-(hydroxymethyl)propyl]amino]propoxy]-1,2-dimethyl-, ethyl ester [ACD/Index Name]
5-{2-Hydroxy-3-[(1-hydroxy-2-butanyl)amino]propoxy}-1,2-diméthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 5-(2-hydroxy-3-{[1-(hydroxymethyl)propyl]amino}propoxy)-1,2-dimethyl-1H-indole-3-carboxylate
Ethyl 5-{2-hydroxy-3-[(1-hydroxy-2-butanyl)amino]propoxy}-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl 5-{2-hydroxy-3-[(1-hydroxybutan-2-yl)amino]propoxy}-1,2-dimethyl-1H-indole-3-carboxylate
Ethyl-5-{2-hydroxy-3-[(1-hydroxy-2-butanyl)amino]propoxy}-1,2-dimethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
5-[2-Hydroxy-3-(1-hydroxymethyl-propylamino)-propoxy]-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester
892236-56-5 [RN]
ethyl 5-(2-hydroxy-3-((1-hydroxybutan-2-yl)amino)propoxy)-1,2-dimethyl-1H-indole-3-carboxylate
ethyl 5-[2-hydroxy-3-(1-hydroxybutan-2-ylamino)propoxy]-1,2-dimethylindole-3-carboxylate

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

MLS000043643 [DBID]
SMR000020655 [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: 584.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 307.0±30.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 2.42
    ACD/KOC (pH 7.4): 29.95
    Polar Surface Area: 93 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 314.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  427.7
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7176.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3994
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6938
   Biowin6 (MITI Non-Linear Model):   0.4418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5302
 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):  2.4E-009 Pa (1.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+003 
       Octanol/air (Koa) model:  1E+005 
   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 = 325.8108 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.637 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  179.9
      Log Koc:  2.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.449 (BCF = 2.814)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.695E+013  hours   (3.623E+012 days)
    Half-Life from Model Lake : 9.485E+014  hours   (3.952E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       8.04e-006       0.788        1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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