ChemSpider 2D Image | Basimglurant | C18H13ClFN3

Basimglurant

  • Molecular FormulaC18H13ClFN3
  • Average mass325.767 Da
  • Monoisotopic mass325.078217 Da
  • ChemSpider ID9613635

More details:






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

2-Chlor-4-{[1-(4-fluorphenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethinyl}pyridin [German] [ACD/IUPAC Name]
2-Chloro-4-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine [ACD/IUPAC Name]
2-Chloro-4-{[1-(4-fluorophényl)-2,5-diméthyl-1H-imidazol-4-yl]éthynyl}pyridine [French] [ACD/IUPAC Name]
2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine
802906-73-6 [RN]
Basimglurant [INN] [USAN]
Basimglurant [French] [INN]
Basimglurant [Spanish] [INN]
Basimglurantum [Latin] [INN]
Pyridine, 2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl]- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 249.50
ACD/KOC (pH 5.5): 1497.22
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.66
ACD/KOC (pH 7.4): 2878.41
Polar Surface Area: 31 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 267.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-007 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):  1.012
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.904E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4452
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5018  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3367
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1449 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.384E+005
      Log Koc:  5.529 

 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 = 2.845 (BCF = 700.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.256E+007  hours   (3.44E+006 days)
    Half-Life from Model Lake : 9.006E+008  hours   (3.753E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00022         3.71         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.73            3.89e+004    0          
     Persistence Time: 8.67e+003 hr




                    

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