ChemSpider 2D Image | Methyl {2-[1-(2-furoylamino)ethyl]-1H-benzimidazol-1-yl}acetate | C17H17N3O4

Methyl {2-[1-(2-furoylamino)ethyl]-1H-benzimidazol-1-yl}acetate

  • Molecular FormulaC17H17N3O4
  • Average mass327.335 Da
  • Monoisotopic mass327.121918 Da
  • ChemSpider ID11077014

More details:

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

{2-[1-(2-Furoylamino)éthyl]-1H-benzimidazol-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-[1-[(2-furanylcarbonyl)amino]ethyl]-, methyl ester [ACD/Index Name]
Methyl {2-[1-(2-furoylamino)ethyl]-1H-benzimidazol-1-yl}acetate [ACD/IUPAC Name]
Methyl-{2-[1-(2-furoylamino)ethyl]-1H-benzimidazol-1-yl}acetat [German] [ACD/IUPAC Name]
(2-{1-[(Furan-2-carbonyl)-amino]-ethyl}-benzoimidazol-1-yl)-acetic acid methyl ester
919973-48-1 [RN]
FTBUQTNZIXOHRF-UHFFFAOYSA-N
methyl (2-{1-[(furan-2-ylcarbonyl)amino]ethyl}-1H-benzimidazol-1-yl)acetate
methyl 2-(2-(1-(furan-2-carboxamido)ethyl)-1H-benzo[d]imidazol-1-yl)acetate
methyl 2-(2-{1-[(furan-2-yl)formamido]ethyl}-1H-1,3-benzodiazol-1-yl)acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 574.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±27.3 °C
Index of Refraction: 1.627
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.02
ACD/KOC (pH 5.5): 284.44
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.54
ACD/KOC (pH 7.4): 292.13
Polar Surface Area: 86 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 246.7±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  255.3
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  761.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -13.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9760
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3067
   Biowin6 (MITI Non-Linear Model):   0.1171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3280
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4566 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1554
      Log Koc:  3.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.671 (BCF = 4.691)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.885E+011  hours   (2.452E+010 days)
    Half-Life from Model Lake :  6.42E+012  hours   (2.675E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.19e-005       1.88         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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