ChemSpider 2D Image | N-[2-(4-Fluoro-2,7-dimethyl-1H-indol-3-yl)ethyl]-2-methylbenzamide | C20H21FN2O

N-[2-(4-Fluoro-2,7-dimethyl-1H-indol-3-yl)ethyl]-2-methylbenzamide

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID615667

More details:

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

Benzamide, N-[2-(4-fluoro-2,7-dimethyl-1H-indol-3-yl)ethyl]-2-methyl- [ACD/Index Name]
N-[2-(4-Fluor-2,7-dimethyl-1H-indol-3-yl)ethyl]-2-methylbenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Fluoro-2,7-dimethyl-1H-indol-3-yl)ethyl]-2-methylbenzamide [ACD/IUPAC Name]
N-[2-(4-Fluoro-2,7-diméthyl-1H-indol-3-yl)éthyl]-2-méthylbenzamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluoro-2,7-dimethyl-1H-indol-3-yl)-ethyl]-2-methyl-benzamide
N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methylphenyl)carboxamide

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

A2722/0115642 [DBID]
ZINC00091890 [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: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2345.54
ACD/KOC (pH 5.5): 8995.31
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2345.54
ACD/KOC (pH 7.4): 8995.32
Polar Surface Area: 45 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 272.5±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  0.259
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -11.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2119
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5155
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  9.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4072 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.55E+005
      Log Koc:  5.407 

 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 = 3.386 (BCF = 2434)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.87E+009  hours   (3.279E+008 days)
    Half-Life from Model Lake : 8.585E+010  hours   (3.577E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       2.18e-005       1.19         1000       
   Water     2.34            4.32e+003    1000       
   Soil      75.6            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

Click to predict properties on the Chemicalize site


Advertisement