ChemSpider 2D Image | 2-Ammonioethyl (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate | C21H44NO6P

2-Ammonioethyl (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate

  • Molecular FormulaC21H44NO6P
  • Average mass437.551 Da
  • Monoisotopic mass437.290619 Da
  • ChemSpider ID10478264

More details:

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

2-Ammonioethyl (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate [ACD/IUPAC Name]
2-Ammonioethyl-(2-pentadecyl-1,3-dioxolan-4-yl)methylphosphat [German] [ACD/IUPAC Name]
Phosphate de 2-ammonioéthyle et de (2-pentadécyl-1,3-dioxolan-4-yl)méthyle [French] [ACD/IUPAC Name]
Phosphoric acid, 2-aminoethyl (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester [ACD/Index Name]
1,2-Hexadecyliden-rac-glycero-3-phosphoethanolamine
1,2-Hexadecyliden-sn-glycero-3-phosphoethanolamine
H-1833
H-1834
lyngbyatoxin A acetate

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

Density:
Boiling Point: 534.0±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 276.7±32.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 17.02
ACD/KOC (pH 5.5): 51.51
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 41.82
Polar Surface Area: 115 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) =  4.93

 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):  1.113
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1068
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5023
 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  ): 17.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.7E+005 
   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 = 120.1441 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 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    :  2.553E+006
      Log Koc:  6.407 

 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 = 1.319 (BCF = 20.82)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.082E+011  hours   (1.701E+010 days)
    Half-Life from Model Lake : 4.453E+012  hours   (1.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       2.13e-005       2.14         1000       
   Water     8.47            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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