ChemSpider 2D Image | 2,3-Dihydroxypropyl 10-(trimethylammonio)-9-octadecanyl phosphate | C24H52NO6P

2,3-Dihydroxypropyl 10-(trimethylammonio)-9-octadecanyl phosphate

  • Molecular FormulaC24H52NO6P
  • Average mass481.647 Da
  • Monoisotopic mass481.353210 Da
  • ChemSpider ID8316243

More details:

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

2,3-Dihydroxypropyl 10-(trimethylammonio)-9-octadecanyl phosphate [ACD/IUPAC Name]
2,3-Dihydroxypropyl-10-(trimethylammonio)-9-octadecanylphosphat [German] [ACD/IUPAC Name]
9-Octadecanaminium, 10-[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de 2,3-dihydroxypropyle et de 10-(triméthylammonio)-9-octadécanyle [French] [ACD/IUPAC Name]

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: 7
#H bond donors: 3
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 62.58
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 62.58
Polar Surface Area: 109 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) =  2.57

 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):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  5.959
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1687 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 :   1.28E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -21.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0521
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2299
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4511
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 23.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.74E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.1112 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.666E+006
      Log Koc:  6.938 

 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: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+020  hours   (4.187E+018 days)
    Half-Life from Model Lake : 1.096E+021  hours   (4.568E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       2.28e-012       1.72         1000       
   Water     18.3            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 757 hr

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