ChemSpider 2D Image | Sipatrigine | C15H16Cl3N5

Sipatrigine

  • Molecular FormulaC15H16Cl3N5
  • Average mass372.680 Da
  • Monoisotopic mass371.047119 Da
  • ChemSpider ID54793

More details:

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

130800-90-7 [RN]
2-(4-Methyl-1-piperazinyl)-5-(2,3,5-trichlorophenyl)-4-pyrimidinamine [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)-5-(2,3,5-trichlorophényl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)-5-(2,3,5-trichlorphenyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine
4-Pyrimidinamine, 2-(4-methyl-1-piperazinyl)-5-(2,3,5-trichlorophenyl)- [ACD/Index Name]
OON9AVW1T3
sipatrigina [Spanish] [INN]
sipatrigine [French] [INN]
Sipatrigine [BAN] [INN]
More...

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

7468 [DBID]
C13852 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Blocker of voltage-dependent sodium channels (NaV). Inhibits glutamate release; displays neuroprotective activity in rat models of cerebral ischemia. Also thought to block Ca2+ channels. Analog of lam otrigine (Cat. No. 1611). Tocris Bioscience 4044
      Blocker of voltage-dependent sodium channels (NaV). Inhibits glutamate release; displays neuroprotective activity in rat models of cerebral ischemia. Also thought to block Ca2+ channels. Analog of lamotrigine (Cat. No. 1611). Tocris Bioscience 4044
      Ion Channels Tocris Bioscience 4044
      NaV blocker; neuroprotective Tocris Bioscience 4044
      Sodium Channels Tocris Bioscience 4044
      Voltage-gated Sodium Channels Tocris Bioscience 4044

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 531.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 6.82
ACD/KOC (pH 5.5): 37.87
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 384.75
ACD/KOC (pH 7.4): 2136.65
Polar Surface Area: 58 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 262.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-010  (Modified Grain method)
    Subcooled liquid VP: 5.53E-008 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):  64.58
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6214
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1112  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1296  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6015
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6442
 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):  7.37E-006 Pa (5.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8234 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+004
      Log Koc:  4.084 

 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 = 1.872 (BCF = 74.4)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+009  hours   (8.92E+007 days)
    Half-Life from Model Lake : 2.335E+010  hours   (9.73E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       2.25e-005       2.32         1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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