ChemSpider 2D Image | 2-Ethyl-2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazole | C11H12N2O

2-Ethyl-2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazole

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID171665

More details:

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

2-Ethyl-2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazol [German] [ACD/IUPAC Name]
2-Ethyl-2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazole [ACD/IUPAC Name]
2-Éthyl-2,3-dihydro[1,3]oxazolo[3,2-a]benzimidazole [French] [ACD/IUPAC Name]
Oxazolo[3,2-a]benzimidazole, 2-ethyl-2,3-dihydro- [ACD/Index Name]
2-Ethyl-2,3-dihydrobenzimidazo(1,2-b)oxazole
2-ethyl-2,3-dihydrobenzo[4,5]imidazo[2,1-b]oxazole
2-Ethyl-2H,3H-benzimidazo-(1,2b)oxazole
54700-19-5 [RN]
Benzimidazo(1,2-b)oxazole, 2,3-dihydro-2-ethyl-
Oxazolo(3,2-a)benzimidazole, 2-ethyl-2,3-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1076292 [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: 323.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.2±23.2 °C
Index of Refraction: 1.663
Molar Refractivity: 53.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 14.26
ACD/KOC (pH 5.5): 178.91
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.54
ACD/KOC (pH 7.4): 445.91
Polar Surface Area: 27 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 145.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 8.82E-005 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):  46.21
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.681E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7898
   Biowin2 (Non-Linear Model)     :   0.9298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.3661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4982
 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):  0.0118 Pa (8.82E-005 mm Hg)
  Log Koa (Koawin est  ): 8.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  5.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00913 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.00472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5097 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  472.4
      Log Koc:  2.674 

 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 = 2.037 (BCF = 108.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2239  hours   (93.29 days)
    Half-Life from Model Lake : 2.454E+004  hours   (1022 days)

 Removal In Wastewater Treatment:
    Total removal:              14.24  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.053           1.2          1000       
   Water     17.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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