Sunifiram C14H18N2O2 structure

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Molecular Formula C14H18N2O2
Average mass 246.305 Da
Density 1.2±0.1 g/cm3
Boiling Point 442.0±38.0 °C at 760 mmHg
Flash Point 205.0±19.1 °C
Molar Refractivity 69.1±0.3 cm3
Polarizability 27.4±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 213.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      DMSO 57 mg/mL (199 mM); Water <1 mg/mL (<1 mM) MedChem Express HY-17550
      Water 24 mg/ml MedChem Express HY-17550
  • Miscellaneous
    • Chemical Class:

      Nootropic EU-OpenScreen
      [D 5689]
    • Bio Activity:

      Others MedChem Express HY-17550
      Sunifiram (DM-235) is a piperazine derived ampakine-like drug which has nootropic effects in animal studies with significantly higher potency than piracetam. MedChem Express
      Sunifiram (DM-235) is a piperazine derived ampakine-like drug which has nootropic effects in animal studies with significantly higher potency than piracetam.; IC50 value: ; Target: ; in vitro: DM 232 and DM 235 are novel antiamnesic compounds structurally related to ampakines. MedChem Express HY-17550

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 205.0±19.1 °C
Index of Refraction: 1.561
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 53.55
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 53.55
Polar Surface Area: 41 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 213.4±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) = 0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 397.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 150.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.11E-007 (Modified Grain method)
 Subcooled liquid VP: 9.74E-006 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): 699.2
 log Kow used: 0.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.62E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.369E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.28 (KowWin est)
 Log Kaw used: -9.405 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.685
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1787
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5684 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9081 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4024
 Biowin6 (MITI Non-Linear Model): 0.3063
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0923
 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): 0.0013 Pa (9.74E-006 mm Hg)
 Log Koa (Koawin est ): 9.685
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00231 
 Octanol/air (Koa) model: 0.00119 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.077 
 Mackay model : 0.156 
 Octanol/air (Koa) model: 0.0868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.8490 E-12 cm3/molecule-sec
 Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.475 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 564.7
 Log Koc: 2.752 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.28 (estimated)

 Volatilization from Water:
 Henry LC: 9.62E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.552E+007 hours (3.98E+006 days)
 Half-Life from Model Lake : 1.042E+009 hours (4.342E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.000146 4.95 1000 
 Water 45.2 900 1000 
 Soil 54.7 1.8e+003 1000 
 Sediment 0.0884 8.1e+003 0 
 Persistence Time: 989 hr




 

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