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Methyl 2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylate

Molecular FormulaC₂₅H₂₂N₆O₃
Average mass454.481 Da
Monoisotopic mass454.175354 Da
ChemSpider ID10798464

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Names and Synonyms
Database ID(s)

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

139481-69-9 [RN]

1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, methyl ester [ACD/Index Name]

2-Éthoxy-1-{[2'-(1H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-benzimidazole-7-carboxylate de méthyle [French] [ACD/IUPAC Name]

2-Éthoxy-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-benzimidazole-7-carboxylate de méthyle [French] [ACD/IUPAC Name]

6357316 [Beilstein]

methyl 2-ethoxy-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate

Methyl 2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylate [ACD/IUPAC Name]

Methyl 2-ethoxy-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylate [ACD/IUPAC Name]

Methyl 2-ethoxy-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate

Methyl-2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazol-7-carboxylat [German] [ACD/IUPAC Name]

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Methyl-2-ethoxy-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazol-7-carboxylat [German] [ACD/IUPAC Name]

T56 BN DNJ CO2 IVO1 B1R DR B- ET5NMNNJ [WLN]

1216502-48-5 [RN]

1h-benzimidazole-7-carboxylicacid,1-[(2-cyano[1,1-biphenyl]-4-yl)methyl]-2-ethox-y-ethylester

2-Ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid methyl ester

2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid methyl ester

Candesartan methyl ester

Candesartan-d5 Methyl Ester

DS-12084

ethyl 2-ethoxy-1-[[(2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl]benzimidazole]-7-carboxylate

ethyl-2-ethoxy-1-[[(2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl]benzimidazole]-7-carboxylate

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL308884/

methyl 1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

methyl 1-((2-(2h-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methyl)-2-ethoxy-1h-benzo[d]imidazole-7-carboxylate

methyl 1-((2-(2h-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)-methyl)-2-ethoxy-1h-benzo[d]imidazole-7-carboxylate

Methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

Methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)-methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

Methyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate (Candesartan Methyl Ester)

Methyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate

methyl 2-ethoxy-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxylate

methyl 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

METHYL CANDESARTAN

MFCD09263633 [MDL number]

missing

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

NG25Z8EW4V [DBID]

UNII:NG25Z8EW4V [DBID]

UNII-NG25Z8EW4V [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	704.5±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	103.1±3.0 kJ/mol
Flash Point:	379.9±35.7 °C
Index of Refraction:	1.687
Molar Refractivity:	127.5±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.32
ACD/LogD (pH 5.5):	3.17
ACD/BCF (pH 5.5):	76.83
ACD/KOC (pH 5.5):	349.95
ACD/LogD (pH 7.4):	2.42
ACD/BCF (pH 7.4):	13.70
ACD/KOC (pH 7.4):	62.40
Polar Surface Area:	108 Å²
Polarizability:	50.5±0.5 10^-24cm³
Surface Tension:	53.9±7.0 dyne/cm
Molar Volume:	334.9±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-017  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  0.1236
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8373
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0043
 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):  5.6E-012 Pa (4.2E-014 mm Hg)
  Log Koa (Koawin est  ): 18.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E+005 
       Octanol/air (Koa) model:  1.58E+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 =  43.6858 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.938 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    :  3.809E+006
      Log Koc:  6.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.954 (BCF = 899.7)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.833E+012  hours   (2.43E+011 days)
    Half-Life from Model Lake : 6.363E+013  hours   (2.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0496          5.88         1000       
   Water     10.3            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site

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Methyl 2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylate

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