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ChemSpider 2D Image | 5-(Benzyloxy)-N-[2-(diethylamino)ethyl]-3-methyl-1H-indole-2-carboxamide | C23H29N3O2

5-(Benzyloxy)-N-[2-(diethylamino)ethyl]-3-methyl-1H-indole-2-carboxamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID1489680

More details:






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

1H-Indole-2-carboxamide, N-[2-(diethylamino)ethyl]-3-methyl-5-(phenylmethoxy)- [ACD/Index Name]
5-(Benzyloxy)-N-[2-(diethylamino)ethyl]-3-methyl-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-(Benzyloxy)-N-[2-(diethylamino)ethyl]-3-methyl-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-(Benzyloxy)-N-[2-(diéthylamino)éthyl]-3-méthyl-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
328276-65-9 [RN]
5-Benzyloxy-3-methyl-1H-indole-2-carboxylic acid (2-diethylamino-ethyl)-amide
C23H29N3O2
N-[2-(diethylamino)ethyl][3-methyl-5-(phenylmethoxy)indol-2-yl]carboxamide
N-[2-(diethylamino)ethyl]-3-methyl-5-phenylmethoxy-1H-indole-2-carboxamide

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

BAS 01508128 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 6.09
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 23.02
ACD/KOC (pH 7.4): 103.10
Polar Surface Area: 57 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 333.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-010 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):  0.2555
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -15.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8864
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9405  (months      )
   Biowin4 (Primary Survey Model) :   3.2311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0701
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6082
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 20.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  1.02E+008 
   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 = 315.2796 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.426 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    :  3.344E+005
      Log Koc:  5.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.091 (BCF = 1234)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+014  hours   (9.719E+012 days)
    Half-Life from Model Lake : 2.545E+015  hours   (1.06E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       1.02e-007       0.814        1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr




                    

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