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Search term: CZIDZZFBZCYNFS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide | C22H21N3O2

N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID2416027

More details:






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

2-Furancarboxamide, N-[2-[1-[(3-methylphenyl)methyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-[1-(3-Methylbenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide [ACD/IUPAC Name]
N-{2-[1-(3-Méthylbenzyl)-1H-benzimidazol-2-yl]éthyl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-(2-{1-[(3-methylphenyl)methyl]benzimidazol-2-yl}ethyl)carboxamide
871552-78-2 [RN]
Furan-2-carboxylic acid {2-[1-(3-methyl-benzyl)-1H-benzoimidazol-2-yl]-ethyl}-amide
N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
N-{2-[1-(3-methylbenzyl)-1H-benzimidazol-2-yl]ethyl}furan-2-carboxamide

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

BAS 13174929 [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: 642.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.0±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 280.17
ACD/KOC (pH 5.5): 1741.30
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.18
ACD/KOC (pH 7.4): 2648.76
Polar Surface Area: 60 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 295.7±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 9.02E-011 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):  0.681
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8959
   Biowin2 (Non-Linear Model)     :   0.8520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2010  (months      )
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1607
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2564
 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):  1.2E-008 Pa (9.02E-011 mm Hg)
  Log Koa (Koawin est  ): 16.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  249 
       Octanol/air (Koa) model:  3.32E+003 
   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 = 151.4515 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.263E+005
      Log Koc:  5.355 

 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 = 2.818 (BCF = 657.7)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+010  hours   (6.882E+008 days)
    Half-Life from Model Lake : 1.802E+011  hours   (7.508E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00448         1.69         1000       
   Water     7.94            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.21            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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