ChemSpider 2D Image | SB 203186 | C16H20N2O2

SB 203186

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID2521721

More details:

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

1H-Indole-3-carboxylate de 2-(1-pipéridinyl)éthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 2-(1-piperidinyl)ethyl ester [ACD/Index Name]
2-(1-Piperidinyl)ethyl 1H-indole-3-carboxylate [ACD/IUPAC Name]
2-(1-Piperidinyl)ethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
SB 203186
135938-17-9 [RN]
1H-indole-3-carboxylic acid 2-(1-piperidinyl)ethyl ester
1H-Indole-3-carboxylic acid 2-piperidin-1-yl-ethyl ester
2-(piperidin-1-yl)ethyl 1H-indole-3-carboxylate
2-piperidin-1-ylethyl 1H-indole-3-carboxylate
More...

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

Lopac-S-0443 [DBID]
NCGC00015921-01 [DBID]
NCGC00024790-01 [DBID]
S0443_SIGMA [DBID]
SB-203186 [DBID]
Tocris-0785 [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: 457.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.6±23.2 °C
    Index of Refraction: 1.609
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.09
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 26.07
    ACD/KOC (pH 7.4): 196.15
    Polar Surface Area: 45 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 229.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-007  (Modified Grain method)
    Subcooled liquid VP: 4.65E-006 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):  548
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  705.26 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 :   3.88E-012  atm-m3/mole
   Group Method:   7.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -9.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5868
   Biowin2 (Non-Linear Model)     :   0.7307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.2520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0922
 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):  0.00062 Pa (4.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00484 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9123 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.499E+004
      Log Koc:  4.176 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.570 (BCF = 37.16)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.25E+009  hours   (5.208E+007 days)
    Half-Life from Model Lake : 1.364E+010  hours   (5.682E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       7.23e-006       1.67         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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