ChemSpider 2D Image | 2-[4-(1H-Benzimidazol-1-yl)phenyl]-N-[4-{[2-(dimethylamino)ethyl](methyl)amino}-3-(trifluoromethyl)phenyl]acetamide | C27H28F3N5O

2-[4-(1H-Benzimidazol-1-yl)phenyl]-N-[4-{[2-(dimethylamino)ethyl](methyl)amino}-3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC27H28F3N5O
  • Average mass495.539 Da
  • Monoisotopic mass495.224609 Da
  • ChemSpider ID10166149

More details:

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

2-[4-(1H-Benzimidazol-1-yl)phenyl]-N-[4-{[2-(dimethylamino)ethyl](methyl)amino}-3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(1H-Benzimidazol-1-yl)phenyl]-N-[4-{[2-(dimethylamino)ethyl](methyl)amino}-3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[4-(1H-Benzimidazol-1-yl)phényl]-N-[4-{[2-(diméthylamino)éthyl](méthyl)amino}-3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-(1H-benzimidazol-1-yl)-N-[4-[[2-(dimethylamino)ethyl]methylamino]-3-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 135.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 10.06
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 60.83
ACD/KOC (pH 7.4): 223.42
Polar Surface Area: 53 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 403.2±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-016  (Modified Grain method)
    Subcooled liquid VP: 8.77E-013 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):  0.08158
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.225E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -18.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4193  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6100
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3352
 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):  1.17E-010 Pa (8.77E-013 mm Hg)
  Log Koa (Koawin est  ): 22.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+004 
       Octanol/air (Koa) model:  2.39E+010 
   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 =  81.3997 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   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    :  3.536E+006
      Log Koc:  6.548 

 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 = 2.881 (BCF = 760.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+017  hours   (4.849E+015 days)
    Half-Life from Model Lake : 1.269E+018  hours   (5.29E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       3.84e-008       3.15         1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.42            3.89e+004    0          
     Persistence Time: 8.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement