ChemSpider 2D Image | Abitesartan | C26H31N5O3

Abitesartan

  • Molecular FormulaC26H31N5O3
  • Average mass461.556 Da
  • Monoisotopic mass461.242676 Da
  • ChemSpider ID154037

More details:

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

1-((Pentanoyl((2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl)amino)methyl)cyclopentanecarboxylic Acid
1-[(Pentanoyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)methyl]cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-[(Pentanoyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)methyl]cyclopentanecarboxylic acid [ACD/IUPAC Name]
137882-98-5 [RN]
3YY13B9G25
Abitesartan [INN] [Wiki]
Acide 1-[(pentanoyl{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}amino)méthyl]cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-[[(1-oxopentyl)[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]amino]methyl]- [ACD/Index Name]
Tisartan
1-((N-(p-(o-1H-Tetrazol 5-ylphenyl)benzyl)valeramido)methyl-1-cyclopentane carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7166 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 718.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 388.5±35.7 °C
Index of Refraction: 1.600
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 14.58
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 373.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-017  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  0.37
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.248 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 :   7.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.537E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -17.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.4773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4234
 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):  1.23E-011 Pa (9.26E-014 mm Hg)
  Log Koa (Koawin est  ): 21.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+005 
       Octanol/air (Koa) model:  1.17E+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 =  41.0556 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.126 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    :  3.953E+006
      Log Koc:  6.597 

 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: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+016  hours   (7.413E+014 days)
    Half-Life from Model Lake : 1.941E+017  hours   (8.087E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.18e-005       6.25         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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