ChemSpider 2D Image | 3-(5-Chloro-1H-benzimidazol-2-yl)propanoic acid | C10H9ClN2O2

3-(5-Chloro-1H-benzimidazol-2-yl)propanoic acid

  • Molecular FormulaC10H9ClN2O2
  • Average mass224.644 Da
  • Monoisotopic mass224.035248 Da
  • ChemSpider ID4984582

More details:

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

1H-Benzimidazole-2-propanoic acid, 5-chloro- [ACD/Index Name]
3-(5-Chlor-1H-benzimidazol-2-yl)propansäure [German] [ACD/IUPAC Name]
3-(5-Chloro-1H-benzimidazol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(6-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
82138-56-5 [RN]
Acide 3-(5-chloro-1H-benzimidazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
3-(5-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
3-(5-chloro-1H-benzo[d]imidazol-2-yl)propanoic acid
3-(5-Chloro-1H-benzoimidazol-2-yl)-propionic acid
3-(5-chlorobenzimidazol-2-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10145510 [DBID]
MFCD07186400 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 525.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 271.7±24.6 °C
    Index of Refraction: 1.683
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.89
    ACD/LogD (pH 7.4): -1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 71.4±3.0 dyne/cm
    Molar Volume: 151.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-009  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  1128
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1274.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5855
   Biowin2 (Non-Linear Model)     :   0.2736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2385
 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):  4.15E-005 Pa (3.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9176 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.04
      Log Koc:  1.708 

 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: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+008  hours   (1.235E+007 days)
    Half-Life from Model Lake : 3.234E+009  hours   (1.348E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000259        8.3          1000       
   Water     21.1            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 727 hr

    Click to predict properties on the Chemicalize site


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