ChemSpider 2D Image | 2-Butyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylic acid | C26H24N6O2

2-Butyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylic acid

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID2291419

More details:

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

1H-Benzimidazole-7-carboxylic acid, 2-butyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
2-Butyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazol-7-carbonsäure [German] [ACD/IUPAC Name]
2-Butyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylic acid [ACD/IUPAC Name]
Acide 2-butyl-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-benzimidazole-7-carboxylique [French] [ACD/IUPAC Name]
136284-47-4 [RN]
1H-Benzimidazole-7-carboxylic acid, 2-butyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
2-Butyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid
2-Butyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid
2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic acid
2-BUTYL-3-[[4-[2-(2H-TETRAZOL-5-YL)PHENYL]PHENYL]METHYL]BENZOIMIDAZOLE -4-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CV 11194 [DBID]
CV-11194 [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: 772.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.8±35.7 °C
Index of Refraction: 1.703
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 8.21
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 110 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 336.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-019  (Modified Grain method)
    Subcooled liquid VP: 2.67E-015 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):  0.03915
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8721
   Biowin2 (Non-Linear Model)     :   0.8063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1789
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4225
 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):  3.56E-013 Pa (2.67E-015 mm Hg)
  Log Koa (Koawin est  ): 20.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+006 
       Octanol/air (Koa) model:  7.78E+007 
   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 =  31.9602 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.016 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    :  5.773E+006
      Log Koc:  6.761 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.37E+013  hours   (3.071E+012 days)
    Half-Life from Model Lake :  8.04E+014  hours   (3.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0533          8.03         1000       
   Water     6.94            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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