ChemSpider 2D Image | N-[2-(4-Chlorophenoxy)ethyl]-4-(1H-indol-3-yl)butanamide | C20H21ClN2O2

N-[2-(4-Chlorophenoxy)ethyl]-4-(1H-indol-3-yl)butanamide

  • Molecular FormulaC20H21ClN2O2
  • Average mass356.846 Da
  • Monoisotopic mass356.129150 Da
  • ChemSpider ID511745

More details:

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

1H-Indole-3-butanamide, N-[2-(4-chlorophenoxy)ethyl]- [ACD/Index Name]
N-[2-(4-Chlorophenoxy)ethyl]-4-(1H-indol-3-yl)butanamide [ACD/IUPAC Name]
N-[2-(4-Chlorophénoxy)éthyl]-4-(1H-indol-3-yl)butanamide [French] [ACD/IUPAC Name]
N-[2-(4-Chlorphenoxy)ethyl]-4-(1H-indol-3-yl)butanamid [German] [ACD/IUPAC Name]
MFCD03036777
N-[2-(4-Chloro-phenoxy)-ethyl]-4-(1H-indol-3-yl)-butyramide
N-[2-(4-chlorophenoxy)ethyl]-4-indol-3-ylbutanamide

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

A2732/0115996 [DBID]
BAS 04850848 [DBID]
ZINC02190996 [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: 625.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.4±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1693.85
ACD/KOC (pH 5.5): 7125.67
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1693.85
ACD/KOC (pH 7.4): 7125.68
Polar Surface Area: 54 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 287.0±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-009 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):  0.9229
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -12.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7920
   Biowin2 (Non-Linear Model)     :   0.8089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0168  (months      )
   Biowin4 (Primary Survey Model) :   3.3816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1945
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8327
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 17.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  6.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6801 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.489E+005
      Log Koc:  5.543 

 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 = 2.713 (BCF = 516.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.514E+011  hours   (1.881E+010 days)
    Half-Life from Model Lake : 4.925E+012  hours   (2.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.05e-005       1.08         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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