ChemSpider 2D Image | 5-(2-Ethyl-1H-benzimidazol-1-yl)-5-oxopentanoic acid | C14H16N2O3

5-(2-Ethyl-1H-benzimidazol-1-yl)-5-oxopentanoic acid

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID707831

More details:

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

1H-Benzimidazole-1-pentanoic acid, 2-ethyl-δ-oxo- [ACD/Index Name]
380491-73-6 [RN]
5-(2-ethyl-1H-1,3-benzodiazol-1-yl)-5-oxopentanoic acid
5-(2-Ethyl-1H-benzimidazol-1-yl)-5-oxopentanoic acid [ACD/IUPAC Name]
5-(2-Ethyl-1H-benzimidazol-1-yl)-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-(2-éthyl-1H-benzimidazol-1-yl)-5-oxopentanoïque [French] [ACD/IUPAC Name]
[380491-73-6] [RN]
5-(2-ethyl-1H-benzo[d]imidazol-1-yl)-5-oxopentanoic acid
5-(2-ethylbenzimidazol-1-yl)-5-oxopentanoic acid
5-(2-ethylbenzimidazolyl)-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01906091 [DBID]
Enamine_002666 [DBID]
MFCD02225665 [DBID]
NSC 620336 [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: 492.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 251.5±29.3 °C
Index of Refraction: 1.604
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 31.03
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 72 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 207.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  693.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2925.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7510
   Biowin2 (Non-Linear Model)     :   0.6301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2448
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5177
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2795 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.47
      Log Koc:  1.562 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.98E+008  hours   (1.242E+007 days)
    Half-Life from Model Lake : 3.251E+009  hours   (1.354E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000476        2.64         1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0926          3.24e+003    0          
     Persistence Time: 728 hr

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