ChemSpider 2D Image | Ethyl (2-benzoimidazolyl)acetate | C11H12N2O2

Ethyl (2-benzoimidazolyl)acetate

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID272333

More details:

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

(1H-Benzoimidazol-2-yl)-acetic acid ethyl ester
14741-71-0 [RN]
1H-Benzimidazol-2-ylacétate d'éthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetic acid, ethyl ester [ACD/Index Name]
Ethyl (2-benzoimidazolyl)acetate
Ethyl 1H-benzimidazol-2-ylacetate [ACD/IUPAC Name]
Ethyl-1H-benzimidazol-2-ylacetat [German] [ACD/IUPAC Name]
MFCD00624872 [MDL number]
(1H-Benzoimidazol-2-yl)acetic acid ethyl ester
(1H-Benzoimidazol-2-yl)acetic acid, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MLS000058853 [DBID]
NSC207854 [DBID]
SDCCGMLS-0037014.P002 [DBID]
SMR000069422 [DBID]
TimTec1_005548 [DBID]
ZERO/005569 [DBID]
ZINC00059627 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 408.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.7±24.0 °C
Index of Refraction: 1.613
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 8.90
ACD/KOC (pH 5.5): 143.42
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.88
ACD/KOC (pH 7.4): 239.77
Polar Surface Area: 55 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 164.4±3.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-007  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  1176
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.289E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8792
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.4702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4508
 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):  0.000781 Pa (5.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6633 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.6
      Log Koc:  2.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.696 (BCF = 4.971)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.537E+005  hours   (2.724E+004 days)
    Half-Life from Model Lake : 7.131E+006  hours   (2.971E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0277          4.16         1000       
   Water     25.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.0751          3.24e+003    0          
     Persistence Time: 661 hr

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