ChemSpider 2D Image | 4-(2-Benzimidazolyl)butyric acid | C11H12N2O2

4-(2-Benzimidazolyl)butyric acid

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID660850

More details:






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

1H-Benzimidazole-2-butanoic acid [ACD/Index Name]
4-(1H-Benzimidazol-2-yl)butanoic acid [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)butansäure [German] [ACD/IUPAC Name]
4-(2-Benzimidazolyl)butyric acid
Acide 4-(1H-benzimidazol-2-yl)butanoïque [French] [ACD/IUPAC Name]
[50365-32-7]
1H-Benzimidazol-2-butanic acid
4-(1 H -Benzoimidazol-2-yl)-butyric acid
4-(1H-1,3-Benzimidazol-2-yl)butanoic acid hydrochloride
4-(1H-1,3-benzodiazol-2-yl)butanoic acid
More...

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

MFCD00178957 [DBID]
BAS 07387194 [DBID]
BIM-0009238.P001 [DBID]
CBMicro_009150 [DBID]
ChemDiv2_001501 [DBID]
EU-0015780 [DBID]
ZERO/005201 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.5±25.4 °C
Index of Refraction: 1.654
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.16
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 155.6±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  1953
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1654.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7777
   Biowin2 (Non-Linear Model)     :   0.7906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8701  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3617
   Biowin6 (MITI Non-Linear Model):   0.2649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5713
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3980 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.12
      Log Koc:  1.764 

 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: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+008  hours   (6.578E+006 days)
    Half-Life from Model Lake : 1.722E+009  hours   (7.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.000339        2.75         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 711 hr




                    

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