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Search term: 58066-85-6 (Found by approved synonym)
ChemSpider 2D Image | Miltefosine | C21H46NO4P

Miltefosine

  • Molecular FormulaC21H46NO4P
  • Average mass407.568 Da
  • Monoisotopic mass407.316437 Da
  • ChemSpider ID3473

More details:

Featured data source
The Merck Index Online

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

2-[[(Hexadecyloxy)hydroxyphosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt
53EY29W7EC
58066-85-6 [RN]
Choline hexadecyl phosphate
Ethanaminium, 2-[[(hexadecyloxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
HEPC
Hexadecyl 2-(N,N,N-trimethylamino)ethyl phosphate
Hexadecyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
Hexadecyl phosphocholine
More...

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

6362 [DBID]
AIDS130571 [DBID]
AIDS-130571 [DBID]
BRN 3690495 [DBID]
D 18506 [DBID]
D02494 [DBID]
D-18506 [DBID]
NSC605583 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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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