ChemSpider 2D Image | Raseglurant | C15H13FN2

Raseglurant

  • Molecular FormulaC15H13FN2
  • Average mass240.275 Da
  • Monoisotopic mass240.106277 Da
  • ChemSpider ID8507323

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

2-[(3-Fluorophenyl)ethynyl]-4,6-dimethyl-3-pyridinamine [ACD/IUPAC Name]
2-[(3-Fluorophényl)éthynyl]-4,6-diméthyl-3-pyridinamine [French] [ACD/IUPAC Name]
2-[(3-Fluorphenyl)ethinyl]-4,6-dimethyl-3-pyridinamin [German] [ACD/IUPAC Name]
3-Pyridinamine, 2-[2-(3-fluorophenyl)ethynyl]-4,6-dimethyl- [ACD/Index Name]
757950-09-7 [RN]
ADX 10059
ADX-10059
raseglurant [Spanish] [INN]
Raseglurant [INN] [Wiki]
raséglurant [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII-66UCJ8Z8L1 [DBID]
66UCJ8Z8L1 [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: 431.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.6±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.39
    ACD/KOC (pH 5.5): 980.51
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.27
    ACD/KOC (pH 7.4): 988.60
    Polar Surface Area: 39 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 54.9±5.0 dyne/cm
    Molar Volume: 199.2±5.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.21E-005 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):  48.23
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  701.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7624  (months      )
   Biowin4 (Primary Survey Model) :   3.2503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0525
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0214
 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):  0.00561 Pa (4.21E-005 mm Hg)
  Log Koa (Koawin est  ): 12.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000534 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.041 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5050 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 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): 0.03 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.496E+004
      Log Koc:  4.397 

 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 = 1.774 (BCF = 59.46)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+007  hours   (9.873E+005 days)
    Half-Life from Model Lake : 2.585E+008  hours   (1.077E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000194        7.43         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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