ChemSpider 2D Image | Pomisartan | C31H30N4O2

Pomisartan

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID2312473

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-ethyl-4-methyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-1H-benzimidazol-1-yl]methyl]- [ACD/Index Name]
144702-17-0 [RN]
4'-[[2-Ethyl-4-methyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-1-benzimidazolyl]methyl]-2-biphenylcarboxylic Acid
4'-{[2-Ethyl-4-methyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-1H-benzimidazol-1-yl]methyl}-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-{[2-Ethyl-4-methyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-1H-benzimidazol-1-yl]methyl}-2-biphenylcarboxylic acid [ACD/IUPAC Name]
7539319JYI
Acide 4'-{[2-éthyl-4-méthyl-6-(5,6,7,8-tétrahydroimidazo[1,2-a]pyridin-2-yl)-1H-benzimidazol-1-yl]méthyl}-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
pomisartan [French] [INN]
Pomisartan [INN]
pomisartán [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7380 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.2±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 145.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 182.64
ACD/KOC (pH 5.5): 295.24
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 80.68
ACD/KOC (pH 7.4): 130.42
Polar Surface Area: 73 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 383.7±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-018  (Modified Grain method)
    Subcooled liquid VP: 6.36E-015 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):  8.629e-005
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -13.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.5488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   2.9421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3461
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0104
 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):  8.48E-013 Pa (6.36E-015 mm Hg)
  Log Koa (Koawin est  ): 21.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+006 
       Octanol/air (Koa) model:  5.77E+008 
   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 = 214.2214 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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    :  3.308E+006
      Log Koc:  6.520 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.421E+011  hours   (3.509E+010 days)
    Half-Life from Model Lake : 9.186E+012  hours   (3.828E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0113          1.2          1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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