ChemSpider 2D Image | 2-(Octanoylsulfanyl)ethyl 2-(trimethylammonio)ethyl phosphate | C15H32NO5PS

2-(Octanoylsulfanyl)ethyl 2-(trimethylammonio)ethyl phosphate

  • Molecular FormulaC15H32NO5PS
  • Average mass369.457 Da
  • Monoisotopic mass369.173889 Da
  • ChemSpider ID112941

More details:

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

2-(Octanoylsulfanyl)ethyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
2-(Octanoylsulfanyl)ethyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[2-[(1-oxooctyl)thio]ethoxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de 2-(octanoylsulfanyl)éthyle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
(n-Octanoylthio)glycollecithin
(n-Octanoylthio)phosphatidylcholine
6310-11-8 [RN]
99165-87-4 [RN]
C8-Thiopc
TRIMETHYL(2-{[2-(OCTANOYLSULFANYL)ETHYL PHOSPHONATO]OXY}ETHYL)AZANIUM

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: 6
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.14
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.14
Polar Surface Area: 111 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) =  -1.10

 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):  4.064e+004
       log Kow used: -1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.432 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 :   3.61E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -19.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6796
   Biowin2 (Non-Linear Model)     :   0.3993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0965
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0223
 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  ): 18.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.32E+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 =  78.3275 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 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    :  3.93E+004
      Log Koc:  4.594 

 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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+018  hours   (1.301E+017 days)
    Half-Life from Model Lake : 3.405E+019  hours   (1.419E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.79e-012       3.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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