ChemSpider 2D Image | 4-(5,6-Dimethyl-1H-benzimidazol-2-yl)butanoic acid | C13H16N2O2

4-(5,6-Dimethyl-1H-benzimidazol-2-yl)butanoic acid

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID2411391

More details:






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

1H-Benzimidazole-2-butanoic acid, 5,6-dimethyl- [ACD/Index Name]
4-(5,6-Dimethyl-1H-benzimidazol-2-yl)butanoic acid [ACD/IUPAC Name]
4-(5,6-Dimethyl-1H-benzimidazol-2-yl)butansäure [German] [ACD/IUPAC Name]
Acide 4-(5,6-diméthyl-1H-benzimidazol-2-yl)butanoïque [French] [ACD/IUPAC Name]
4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)butanoic acid
4-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-butyric acid
4-(5,6-dimethylbenzimidazol-2-yl)butanoic acid

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

BAS 10145747 [DBID]
MFCD07186401 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.0±26.8 °C
Index of Refraction: 1.627
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.35
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 188.1±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  161.2
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8737
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.1890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0186
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2155 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.6
      Log Koc:  2.192 

 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: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+008  hours   (5.755E+006 days)
    Half-Life from Model Lake : 1.507E+009  hours   (6.279E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.00119         1.26         1000       
   Water     16.7            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.344           3.24e+003    0          
     Persistence Time: 772 hr




                    

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