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Losartan Carboxaldehyde

Molecular FormulaC₂₂H₂₁ClN₆O
Average mass420.895 Da
Monoisotopic mass420.146545 Da
ChemSpider ID7978026

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Names and Synonyms
Database ID(s)

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

114798-36-6 [RN]

1H-imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-

1H-Imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]

2-Butyl-4-chlor-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-carbaldehyd [German] [ACD/IUPAC Name]

2-Butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carbaldehyde

2-butyl-4-chloro-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carbaldehyde

2-Butyl-4-chloro-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carbaldehyde [ACD/IUPAC Name]

2-Butyl-4-chloro-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-imidazole-5-carbaldéhyde [French] [ACD/IUPAC Name]

2-butyl-4-chloro-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carbaldehyde

Losartan Carboxaldehyde

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1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde

1184999-26-5 [RN]

140868-18-4 [RN]

2-?butyl-?4-?chloro-?1-?[[2'-?(2H-?tetrazol-?5-?yl)?[1,?1'-?biphenyl]?-?4-?yl]?methyl]?-1H-?Imidazole-?5-?carboxaldehyde

2-butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazole-5-carboxaldehyde

2-butyl-4-chloro-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carbaldehyde

2-butyl-4-chloro-1-[[2'-(1h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carbaldehyde

2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxaldehyde

2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazol-5-carbaldehyde

2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxaldehyde

2-Butyl-4-chloro-1-[[2?-(1H-tetrazol-5-yl)[1,1?-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxaldehyde

2-butyl-5-chloro-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carbaldehyde

2-BUTYL-5-CHLORO-3-({4-[2-(2H-1,2,3,4-TETRAZOL-5-YL)PHENYL]PHENYL}METHYL)IMIDAZOLE-4-CARBALDEHYDE

2-butyl-5-chloro-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

2-Butyl-5-chloro-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carbaldehyde

2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carbaldehyde

DUP 167

E-3179

EXP 3179

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL308493/

LOSARTAN CARBOXALDEHYDE-D3

losartancarbaldehyde

MFCD00870256

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

KJ52CU0VV6 [DBID]

UNII:KJ52CU0VV6 [DBID]

UNII-KJ52CU0VV6 [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:	1.3±0.1 g/cm³
Boiling Point:	666.7±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	98.0±3.0 kJ/mol
Flash Point:	357.0±34.3 °C
Index of Refraction:	1.681
Molar Refractivity:	118.2±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.09
ACD/LogD (pH 5.5):	3.22
ACD/BCF (pH 5.5):	84.46
ACD/KOC (pH 5.5):	378.67
ACD/LogD (pH 7.4):	2.45
ACD/BCF (pH 7.4):	14.48
ACD/KOC (pH 7.4):	64.93
Polar Surface Area:	89 Å²
Polarizability:	46.9±0.5 10^-24cm³
Surface Tension:	53.3±7.0 dyne/cm
Molar Volume:	312.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-016  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  0.243
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.081E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8125
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0689
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6815
 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):  1.18E-010 Pa (8.83E-013 mm Hg)
  Log Koa (Koawin est  ): 16.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+004 
       Octanol/air (Koa) model:  1.7E+004 
   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 =  64.4105 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 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    :  1.898E+006
      Log Koc:  6.278 

 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 = 2.880 (BCF = 758.4)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.602E+010  hours   (3.168E+009 days)
    Half-Life from Model Lake : 8.293E+011  hours   (3.456E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0771          3.99         1000       
   Water     12.1            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site

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Losartan Carboxaldehyde

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