Miltefosine C21H46NO4P structure

Flashcard maker : Lily Taylor

Molecular Formula C21H46NO4P
Average mass 407.568 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      223-228 °C (Decomposes) LabNetwork LN01300006
    • Experimental Solubility:

      DMSO > 52 mg/ml MedChem Express HY-13685
  • Miscellaneous
    • Safety:

      Danger Biosynth M-7200
      GHS06; GHS08 Biosynth M-7200
      H301; H334 Biosynth M-7200
      P261; P301+P310; P342+P311 Biosynth M-7200
    • Target Organs:

      Akt inhibitor; PI3K inhibitor; PKC inhibitor TargetMol T0033
    • Drug Status:

      INN, BAN Microsource
      [01505329]
    • Compound Source:

      synthetic Microsource
      [01505329]
    • Bio Activity:

      Akt, PI3K, PKC TargetMol T0033
      Anti-infection MedChem Express HY-13685
      Anti-infection; MedChem Express HY-13685
      Antiparasitic MedChem Express HY-13685
      Miltefosine is an alkylphosphocholine drug. MedChem Express
      Miltefosine is an alkylphosphocholine drug.; Target: Antiparasitic; Miltefosine is an alkylphosphocholine drug with demonstrated activity against various parasite species and cancer cells as well as some pathogenic bacteria and fungi. MedChem Express HY-13685
      Miltefosine is an alkylphosphocholine drug.;Target: AntiparasiticMiltefosine is an alkylphosphocholine drug with demonstrated activity against various parasite species and cancer cells as well as some pathogenic bacteria and fungi. The pharmacokinetics of miltefosine are mainly characterized by its long residence time in the body, resulting in extensive drug accumulation during treatment and long elimination half-lives [1]. Miltefosine proved to have in vitro ovicidal, schistolarvicidal and lethal activity on adult worms of both Schistosoma species and has considerable molluscicidal activity on their snail hosts [2]. Milt reduces replication of HIV-1 in cocultures of human dendritic cells (DCs) and CD4(+) T cells [3]. MedChem Express HY-13685
      PI3K/Akt/mTOR Signaling TargetMol T0033

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 103.85
ACD/KOC (pH 5.5): 1430.45
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 103.85
ACD/KOC (pH 7.4): 1430.51
Polar Surface Area: 68 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 90.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method)
 Subcooled liquid VP: 7.58E-010 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): 3.153
 log Kow used: 3.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0020994 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-cationic
 Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.11E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.44 (KowWin est)
 Log Kaw used: -15.775 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.215
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6615
 Biowin2 (Non-Linear Model) : 0.2790
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5946 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5273 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3290
 Biowin6 (MITI Non-Linear Model): 0.1631
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2042
 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): 1.01E-007 Pa (7.58E-010 mm Hg)
 Log Koa (Koawin est ): 19.215
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 29.7 
 Octanol/air (Koa) model: 4.03E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.4058 E-12 cm3/molecule-sec
 Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.577 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.179E+005
 Log Koc: 5.714 

 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 = 1.850 (BCF = 70.79)
 log Kow used: 3.44 (estimated)

 Volatilization from Water:
 Henry LC: 4.11E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.879E+014 hours (1.2E+013 days)
 Half-Life from Model Lake : 3.141E+015 hours (1.309E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 11.74 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.56 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 3.5e-008 3.15 1000 
 Water 11.7 900 1000 
 Soil 87.6 1.8e+003 1000 
 Sediment 0.736 8.1e+003 0 
 Persistence Time: 1.83e+003 hr




 

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