Fingolimod C19H33NO2 structure

C19H33NO2 structure
Molecular Formula C19H33NO2
Average mass 307.471 Da
Density 1.0±0.1 g/cm3
Boiling Point 479.5±45.0 °C at 760 mmHg
Flash Point 243.8±28.7 °C
Molar Refractivity 93.6±0.3 cm3
Polarizability 37.1±0.5 10-24cm3
Surface Tension 43.4±3.0 dyne/cm
Molar Volume 302.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-27445]
    • Safety:

      20/21/22 Novochemy
      [NC-27445]
      20/21/36/37/39 Novochemy
      [NC-27445]
      GHS07; GHS09 Novochemy
      [NC-27445]
      H332; H403 Novochemy
      [NC-27445]
      P301+P310; P337+P313 Novochemy
      [NC-27445]
      R22 Novochemy
      [NC-27445]
      Warning Novochemy
      [NC-27445]
    • Bio Activity:

      Fingolimod(FTY720 free base) is a S1P antagonist with IC50 of 0.033 nM. MedChem Express
      Fingolimod(FTY720 free base) is a S1P antagonist with IC50 of 0.033 nM.; Target: S1P; Fingolimod(FTY720 free base) is a S1P antagonist with IC50 of 0.033 nM. MedChem Express HY-11063
      GPCR/G protein MedChem Express HY-11063
      GPCR/G protein; MedChem Express HY-11063
      LPL Receptor MedChem Express HY-11063

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 27.26
Polar Surface Area: 66 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 302.4±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) = 5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 443.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 171.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.09E-010 (Modified Grain method)
 Subcooled liquid VP: 3.59E-009 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): 5.106
 log Kow used: 5.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 47.416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.637E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.09 (KowWin est)
 Log Kaw used: -9.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.169
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1063
 Biowin2 (Non-Linear Model) : 0.9631
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8006 (weeks )
 Biowin4 (Primary Survey Model) : 3.6849 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5872
 Biowin6 (MITI Non-Linear Model): 0.4721
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1560
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.79E-007 Pa (3.59E-009 mm Hg)
 Log Koa (Koawin est ): 14.169
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.27 
 Octanol/air (Koa) model: 36.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.3166 E-12 cm3/molecule-sec
 Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.713 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1299
 Log Koc: 3.114 

 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 = 1.568 (BCF = 36.97)
 log Kow used: 5.09 (estimated)

 Volatilization from Water:
 Henry LC: 2.04E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.033E+007 hours (2.097E+006 days)
 Half-Life from Model Lake : 5.49E+008 hours (2.288E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 80.36 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 79.67 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 0.0684 5.43 1000 
 Water 13 360 1000 
 Soil 68.8 720 1000 
 Sediment 18.1 3.24e+003 0 
 Persistence Time: 847 hr




 

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