ChemSpider 2D Image | 1-(2-Acetoxyethyl)-2-methyl-1H-benzimidazole-5-carboxylic acid | C13H14N2O4

1-(2-Acetoxyethyl)-2-methyl-1H-benzimidazole-5-carboxylic acid

  • Molecular FormulaC13H14N2O4
  • Average mass262.261 Da
  • Monoisotopic mass262.095367 Da
  • ChemSpider ID686453

More details:

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

1-(2-Acetoxyethyl)-2-methyl-1H-benzimidazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-(2-Acetoxyethyl)-2-methyl-1H-benzimidazole-5-carboxylic acid [ACD/IUPAC Name]
1-(2-Acetoxyethyl)-2-methyl-1H-benzoimidazole-5-carboxylic acid
1H-Benzimidazole-5-carboxylic acid, 1-[2-(acetyloxy)ethyl]-2-methyl- [ACD/Index Name]
282091-90-1 [RN]
Acide 1-(2-acétoxyéthyl)-2-méthyl-1H-benzimidazole-5-carboxylique [French] [ACD/IUPAC Name]
1-(2-Acetoxy-ethyl)-2-methyl-1 H -benzoimidazole-5
1-(2-Acetoxy-ethyl)-2-methyl-1 H -benzoimidazole-5-carboxylic acid
1-(2-ACETOXY-ETHYL)-2-METHYL-1 H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID
1-(2-acetoxyethyl)-2-methyl-1H-benzo[d]imidazole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00004193 [DBID]
MFCD00430891 [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: 503.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.3±24.6 °C
Index of Refraction: 1.606
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 197.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-007 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):  245.8
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.149E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0284
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7728  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8180
   Biowin6 (MITI Non-Linear Model):   0.8008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 12.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1534 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.79
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+009  hours   (7.196E+007 days)
    Half-Life from Model Lake : 1.884E+010  hours   (7.85E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.46e-005       10.6         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 733 hr

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