ChemSpider 2D Image | Linaprazan | C21H26N4O2

Linaprazan

  • Molecular FormulaC21H26N4O2
  • Average mass366.457 Da
  • Monoisotopic mass366.205566 Da
  • ChemSpider ID8126677

More details:

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

248919-64-4 [RN]
8-[(2,6-Dimethylbenzyl)amino]-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridin-6-carboxamid [German] [ACD/IUPAC Name]
8-[(2,6-Dimethylbenzyl)amino]-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide [ACD/IUPAC Name]
8-[(2,6-Diméthylbenzyl)amino]-N-(2-hydroxyéthyl)-2,3-diméthylimidazo[1,2-a]pyridine-6-carboxamide [French] [ACD/IUPAC Name]
8-{[(2,6-dimethylphenyl)methyl]amino}-N-(2-hydroxyethyl)-2,3-dimethylimidazo[1,2-a]pyridine-6-carboxamide
E0OU4SC8DP
Imidazo[1,2-a]pyridine-6-carboxamide, 8-[[(2,6-dimethylphenyl)methyl]amino]-N-(2-hydroxyethyl)-2,3-dimethyl- [ACD/Index Name]
linaprazan [French] [INN]
Linaprazan [INN]
linaprazán [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8552 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 70.19
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 46.20
ACD/KOC (pH 7.4): 527.45
Polar Surface Area: 79 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 301.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-017  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  1.797
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -20.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9269
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0607  (months      )
   Biowin4 (Primary Survey Model) :   3.2714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0020
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7964
 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):  3.04E-012 Pa (2.28E-014 mm Hg)
  Log Koa (Koawin est  ): 24.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+005 
       Octanol/air (Koa) model:  7E+011 
   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 = 239.7910 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  3625
      Log Koc:  3.559 

 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 = 1.749 (BCF = 56.17)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+019  hours   (5.076E+017 days)
    Half-Life from Model Lake : 1.329E+020  hours   (5.538E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       3.16e-008       1.07         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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