ChemSpider 2D Image | N-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-furamide | C21H19N3O3

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

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID1084006

More details:

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

2-Furancarboxamide, N-[1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
N-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-furamid [German] [ACD/IUPAC Name]
N-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-furamide [ACD/IUPAC Name]
N-{1-[2-(3-Méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid [1-(2-m-tolyloxy-ethyl)-1H-benzoimidazol-2-yl]-amide
N-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]-2-furamide
N-{1-[2-(3-methylphenoxy)ethyl]-1,3-benzodiazol-2-yl}furan-2-carboxamide
N-{1-[2-(3-methylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}furan-2-carboxamide
N-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}furan-2-carboxamide

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

ChemDiv1_010486 [DBID]
MLS000088834 [DBID]
SMR000071988 [DBID]
ZINC01114816 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 549.32
ACD/KOC (pH 5.5): 3050.21
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.53
ACD/KOC (pH 7.4): 3534.44
Polar Surface Area: 69 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 286.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-013  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  0.8366
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2133  (months      )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9233
 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-008 Pa (8.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  1.51E+004 
   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 = 303.4706 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.377 Min
   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    :  6.852E+004
      Log Koc:  4.836 

 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 = 2.727 (BCF = 532.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.938E+010  hours   (4.141E+009 days)
    Half-Life from Model Lake : 1.084E+012  hours   (4.517E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000851        0.846        1000       
   Water     7.95            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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