ChemSpider 2D Image | Losartan | C22H23ClN6O

Losartan

  • Molecular FormulaC22H23ClN6O
  • Average mass422.911 Da
  • Monoisotopic mass422.162201 Da
  • ChemSpider ID3824

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

(2-Butyl-4-chlor-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-yl)methanol [German] [ACD/IUPAC Name]
(2-Butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-yl)methanol [ACD/IUPAC Name]
(2-Butyl-4-chloro-1-{[2'-(1H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-imidazol-5-yl)méthanol [French] [ACD/IUPAC Name]
(2-Butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol
(2-butyl-4-chloro-1-{2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl}-1H-imidazol-5-yl)methanol
114798-26-4 [RN]
1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
1H-imidazole-5-methanol, 2-butyl-4-chloro-1-2'-(1H-tetrazol-5-yl)1,1'-biphenyl-4-ylmethyl-
2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol
2-Butyl-4-chloro-1-[p-(o-1H-tetrazol-5-ylphenyl)benzyl]imidazole-5-methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EXP 3174 [DBID]
MK 0954 [DBID]
C07072 [DBID]
DuP 753 [DBID]
DUP 89 [DBID]
DUP-753 [DBID]
KBio2_002193 [DBID]
KBio2_004761 [DBID]
KBio2_007329 [DBID]
KBio3_001915 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 682.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.3±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 9.08
ACD/KOC (pH 5.5): 72.37
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 15.06
Polar Surface Area: 93 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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-018  (Modified Grain method)
    MP  (exp database):  184 deg C
    Subcooled liquid VP: 2.48E-016 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):  0.8223
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.681E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.1864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3808
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6786
 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):  3.31E-014 Pa (2.48E-016 mm Hg)
  Log Koa (Koawin est  ): 17.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+007 
       Octanol/air (Koa) model:  2.39E+005 
   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 =  50.9415 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 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    :  9.1E+005
      Log Koc:  5.959 

 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 = 1.741 (BCF = 55.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.685E+012  hours   (1.952E+011 days)
    Half-Life from Model Lake : 5.111E+013  hours   (2.13E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.121           5.04         1000       
   Water     14.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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