ChemSpider 2D Image | 2-(2-benzofuranyl)-4,5-dihydro-1H-imidazole | C11H10N2O

2-(2-benzofuranyl)-4,5-dihydro-1H-imidazole

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID2338638

More details:






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

1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro- [ACD/Index Name]
2-(1-Benzofuran-2-yl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-(1-Benzofuran-2-yl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(1-Benzofuran-2-yl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-(2-benzofuranyl)-4,5-dihydro-1H-imidazole
(3H)2-Bfi
2-(1-benzo[b]furan-2-yl)-4,5-dihydro-1H-imidazole
2-(2-benzofuranyl)-2-imidazoline
2-Benzofuran-2-yl-4,5-dihydro-1H-imidazole
2-bfi
More...

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

NCGC00024548-01 [DBID]
Tocris-0348 [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: 317.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.9±25.7 °C
Index of Refraction: 1.683
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 38 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 140.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-007  (Modified Grain method)
    Subcooled liquid VP: 9.6E-006 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):  141.8
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1021.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.778E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -6.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2387
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1189
 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):  0.00128 Pa (9.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.078 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7498 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+004
      Log Koc:  4.061 

 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 = 1.607 (BCF = 40.45)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+005  hours   (8760 days)
    Half-Life from Model Lake : 2.294E+006  hours   (9.557E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0513          1.68         1000       
   Water     19.4            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 642 hr




                    

Click to predict properties on the Chemicalize site






Advertisement