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Search term: MF = 'C_{19}H_{21}N_{3}O'

ChemSpider 2D Image | N-[1-(1H-Benzimidazol-2-yl)-3-methylbutyl]benzamide | C19H21N3O

N-[1-(1H-Benzimidazol-2-yl)-3-methylbutyl]benzamide

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID2574558

More details:






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

Benzamide, N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]- [ACD/Index Name]
N-[1-(1H-Benzimidazol-2-yl)-3-methylbutyl]benzamid [German] [ACD/IUPAC Name]
N-[1-(1H-Benzimidazol-2-yl)-3-methylbutyl]benzamide [ACD/IUPAC Name]
N-[1-(1H-Benzimidazol-2-yl)-3-méthylbutyl]benzamide [French] [ACD/IUPAC Name]
25810-61-1 [RN]
MFCD00244021 [MDL number]
N-(1-(1H-1,3-BENZIMIDAZOL-2-YL)-3-METHYLBUTYL)BENZENECARBOXAMIDE
N-[1-(1H-1,3-benzimidazol-2-yl)-3-methylbutyl]benzenecarboxamide
N-[1-(1H-1,3-benzodiazol-2-yl)-3-methylbutyl]benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 579.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.0±25.4 °C
Index of Refraction: 1.626
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 234.79
ACD/KOC (pH 5.5): 1485.54
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.27
ACD/KOC (pH 7.4): 2526.14
Polar Surface Area: 58 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 263.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.53E-010 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):  4.516
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0120
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6384
 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):  6.04E-008 Pa (4.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.7 
       Octanol/air (Koa) model:  675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6035 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 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    :  1.79E+004
      Log Koc:  4.253 

 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 = 2.358 (BCF = 227.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+010  hours   (5.153E+008 days)
    Half-Life from Model Lake : 1.349E+011  hours   (5.622E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00189         2.41         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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