ChemSpider 2D Image | 6-(4-Nitrophenoxy)-6-oxohexyl 2-(trimethylammonio)ethyl phosphate | C17H27N2O8P

6-(4-Nitrophenoxy)-6-oxohexyl 2-(trimethylammonio)ethyl phosphate

  • Molecular FormulaC17H27N2O8P
  • Average mass418.379 Da
  • Monoisotopic mass418.150513 Da
  • ChemSpider ID112348

More details:

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

6-(4-Nitrophenoxy)-6-oxohexyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
6-(4-Nitrophenoxy)-6-oxohexyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[[6-(4-nitrophenoxy)-6-oxohexyl]oxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de 6-(4-nitrophénoxy)-6-oxohexyle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
[6-(4-nitrophenoxy)-6-oxohexyl] 2-(trimethylazaniumyl)ethyl phosphate
2-((Hydroxy((6-(4-nitrophenoxy)-6-oxohexyl)oxy)phosphinyl)oxy)-N,N,N-trimethylethanaminium hydroxide, inner salt
4-Nitrophenyl-6-(O-phosphocholine)hydroxyhexanoate
6-CARBOXYHEXYLPHOSPHOCHOLINE P-NITROPHENYL ESTER
73785-43-0 [RN]
Epc-nph
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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: 10
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 141 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) =  -1.39

 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):  1.458e+004
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.737E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -22.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4170
   Biowin2 (Non-Linear Model)     :   0.2017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2430  (months      )
   Biowin4 (Primary Survey Model) :   3.3632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0823
 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  ): 21.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  3.87E+008 
   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 =  66.5667 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 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    :  162.8
      Log Koc:  2.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.393E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.255  days   
  Kb Half-Life at pH 7:      12.548  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+021  hours   (7.905E+019 days)
    Half-Life from Model Lake :  2.07E+022  hours   (8.624E+020 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       8.43e-015       3.86         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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