ChemSpider 2D Image | N-(2-(1H-Indol-3-yl)ethyl)formamide | C11H12N2O

N-(2-(1H-Indol-3-yl)ethyl)formamide

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID1361749

More details:






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

6502-82-5 [RN]
Formamide, N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-(2-(1H-Indol-3-yl)ethyl)formamide
N-[2-(1H-Indol-3-yl)ethyl]formamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]formamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]formamide [French] [ACD/IUPAC Name]
[2-(1H-indol-3-yl)ethyl]formamide
[6502-82-5] [RN]
AC1LVUZD
AGN-PC-0K8I47
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02023255 [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: 483.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±24.0 °C
    Index of Refraction: 1.637
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.35
    ACD/KOC (pH 5.5): 198.07
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.35
    ACD/KOC (pH 7.4): 198.07
    Polar Surface Area: 45 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 157.3±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) =  1.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  401.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.17E-007  (Modified Grain method)
        Subcooled liquid VP: 7.68E-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):  5591
           log Kow used: 1.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6603.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.92E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.404E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.12  (KowWin est)
      Log Kaw used:  -10.616  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.736
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9228
       Biowin2 (Non-Linear Model)     :   0.9735
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6541  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7131  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3136
       Biowin6 (MITI Non-Linear Model):   0.2466
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3047
     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):  0.00102 Pa (7.68E-006 mm Hg)
      Log Koa (Koawin est  ): 11.736
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00293 
           Octanol/air (Koa) model:  0.134 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0957 
           Mackay model           :  0.19 
           Octanol/air (Koa) model:  0.914 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 217.3328 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.591 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  946.5
          Log Koc:  2.976 
    
     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 = 0.159 (BCF = 1.443)
           log Kow used: 1.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.357E+009  hours   (5.654E+007 days)
        Half-Life from Model Lake :  1.48E+010  hours   (6.168E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       8.47e-006       1.18         1000       
       Water     39.2            900          1000       
       Soil      60.7            1.8e+003     1000       
       Sediment  0.0851          8.1e+003     0          
         Persistence Time: 1.08e+003 hr
    
    
    
    
                        

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