ChemSpider 2D Image | N-{3-[1-(2-Phenylethyl)-1H-benzimidazol-2-yl]propyl}formamide | C19H21N3O

N-{3-[1-(2-Phenylethyl)-1H-benzimidazol-2-yl]propyl}formamide

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID2260966

More details:

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

Formamide, N-[3-[1-(2-phenylethyl)-1H-benzimidazol-2-yl]propyl]- [ACD/Index Name]
N-{3-[1-(2-Phenylethyl)-1H-benzimidazol-2-yl]propyl}formamid [German] [ACD/IUPAC Name]
N-{3-[1-(2-Phenylethyl)-1H-benzimidazol-2-yl]propyl}formamide [ACD/IUPAC Name]
N-{3-[1-(2-Phényléthyl)-1H-benzimidazol-2-yl]propyl}formamide [French] [ACD/IUPAC Name]
{3-[1-(2-phenylethyl)-1H-benzimidazol-2-yl]propyl}formamide
872433-19-7 [RN]
DGNQUSUNNYFJNG-UHFFFAOYSA-N
N-[3-[1-(2-phenylethyl)benzimidazol-2-yl]propyl]formamide
N-{3-[1-(2-phenylethyl)benzimidazol-2-yl]propyl}carboxamide

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

ZINC02342244 [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: 584.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±28.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 93.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 42.00
    ACD/KOC (pH 5.5): 371.13
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.39
    ACD/KOC (pH 7.4): 1072.57
    Polar Surface Area: 47 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 270.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  10.68
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.090E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0488
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0351
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5381
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  27.4 
   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 = 115.3432 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.431E+004
      Log Koc:  4.386 

 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 = 2.020 (BCF = 104.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+009  hours   (5.749E+007 days)
    Half-Life from Model Lake : 1.505E+010  hours   (6.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00378         2.23         1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.919           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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