ChemSpider 2D Image | CV-15959 | C22H16N6O3

CV-15959

  • Molecular FormulaC22H16N6O3
  • Average mass412.401 Da
  • Monoisotopic mass412.128387 Da
  • ChemSpider ID8222850

More details:






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

168434-02-4 [RN]
1H-Benzimidazole-4-carboxylic acid, 2,3-dihydro-2-oxo-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
2-Oxo-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2,3-dihydro-1H-benzimidazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-Oxo-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2,3-dihydro-1H-benzimidazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 2-oxo-3-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-2,3-dihydro-1H-benzimidazole-4-carboxylique [French] [ACD/IUPAC Name]
CV-15959
RMN65A337Y
1-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-hydroxy-1H-benzo[d]imidazole-7-carboxylic acid
1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-hydroxy-1H-benzo[d]imidazole-7-carboxylic acid
1H-BENZIMIDAZOLE-4-CARBOXYLICACID, 2,3-DIHYDRO-2-OXO-3-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 281.5±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-017  (Modified Grain method)
    Subcooled liquid VP: 2.4E-014 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):  2.226
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -18.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.3953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1031
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0446
 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):  3.2E-012 Pa (2.4E-014 mm Hg)
  Log Koa (Koawin est  ): 22.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+005 
       Octanol/air (Koa) model:  2.64E+009 
   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 =  18.6021 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.900 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    :  1.217E+005
      Log Koc:  5.085 

 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: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+017  hours   (5.741E+015 days)
    Half-Life from Model Lake : 1.503E+018  hours   (6.262E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       6.15e-006       13.8         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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