ChemSpider 2D Image | 2,2'-[1,4-Butanediylbis(1H-benzimidazole-2,1-diyl)]diacetic acid | C22H22N4O4

2,2'-[1,4-Butanediylbis(1H-benzimidazole-2,1-diyl)]diacetic acid

  • Molecular FormulaC22H22N4O4
  • Average mass406.435 Da
  • Monoisotopic mass406.164093 Da
  • ChemSpider ID2052962

More details:

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

1H-Benzimidazole-1-acetic acid, 2,2'-(1,4-butanediyl)bis- [ACD/Index Name]
2,2'-[1,4-Butandiylbis(1H-benzimidazol-2,1-diyl)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[1,4-Butanediylbis(1H-benzimidazole-2,1-diyl)]diacetic acid [ACD/IUPAC Name]
2,2'-[Butane-1,4-diylbis(1H-benzimidazole-2,1-diyl)]diacetic acid
Acide 2,2'-[1,4-butanediylbis(1H-benzimidazole-2,1-diyl)]diacétique [French] [ACD/IUPAC Name]
[445416-61-5] [RN]
{2-[4-(1-Carboxymethyl-1H-benzoimidazol-2-yl)-butyl]-benzoimidazol-1-yl}-acetic acid
1H-benzimidazole-1-acetic acid, 2,2'(1,4-butanediyl)bis-
2,2-(2,2-(butane-1,4-diyl)bis(1h-benzo[d]-imidazole-2,1-diyl))diacetic acid

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

BAS 04379850 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 753.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 115.1±3.0 kJ/mol
    Flash Point: 409.2±31.5 °C
    Index of Refraction: 1.685
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.05
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 110 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 292.6±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) =  1.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  679.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.39E-016  (Modified Grain method)
        Subcooled liquid VP: 5.74E-013 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):  18.24
           log Kow used: 1.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4987 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.31E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.580E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.72  (KowWin est)
      Log Kaw used:  -17.271  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.991
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8088
       Biowin2 (Non-Linear Model)     :   0.4201
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8805  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8954  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0173
       Biowin6 (MITI Non-Linear Model):   0.0109
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3066
     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):  7.65E-011 Pa (5.74E-013 mm Hg)
      Log Koa (Koawin est  ): 18.991
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.92E+004 
           Octanol/air (Koa) model:  2.4E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 186.4739 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.688 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.627E+004
          Log Koc:  4.665 
     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: 1.72 (estimated)
     Volatilization from Water:
        Henry LC:  1.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  9.01E+015  hours   (3.754E+014 days)
        Half-Life from Model Lake : 9.829E+016  hours   (4.096E+015 days)
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.96  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       9.07e-006       1.38         1000       
       Water     26.2            360          1000       
       Soil      73.7            720          1000       
       Sediment  0.0716          3.24e+003    0          
         Persistence Time: 677 hr

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