ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-1-pentyl-1H-indole-3-carboxamide | C22H26N2O

N-(2,6-Dimethylphenyl)-1-pentyl-1H-indole-3-carboxamide

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID1665902

More details:

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

1H-Indole-3-carboxamide, N-(2,6-dimethylphenyl)-1-pentyl- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-1-pentyl-1H-indol-3-carboxamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-1-pentyl-1H-indole-3-carboxamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-1-pentyl-1H-indole-3-carboxamide [French] [ACD/IUPAC Name]
MFCD03856257
N-(2,6-dimethylphenyl)(1-pentylindol-3-yl)carboxamide
N-(2,6-dimethylphenyl)-1-pentylindole-3-carboxamide

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

A3356/0142418 [DBID]
ZINC02875399 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 433.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±27.3 °C
Index of Refraction: 1.580
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21472.07
ACD/KOC (pH 5.5): 43885.17
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21476.17
ACD/KOC (pH 7.4): 43893.55
Polar Surface Area: 34 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 311.3±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-011  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  0.2553
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0162
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5321
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  64.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.6067 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+005
      Log Koc:  5.087 

 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 = 3.338 (BCF = 2177)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.61E+007  hours   (2.754E+006 days)
    Half-Life from Model Lake : 7.211E+008  hours   (3.004E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.011           1.56         1000       
   Water     7.53            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  28.7            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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