ChemSpider 2D Image | TRIETHYLENE GLYCOL MONOPHOSPHATE | C6H15O7P

TRIETHYLENE GLYCOL MONOPHOSPHATE

  • Molecular FormulaC6H15O7P
  • Average mass230.153 Da
  • Monoisotopic mass230.055542 Da
  • ChemSpider ID15819408

More details:

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

2,5,8-Trioxa-1-phosphadecan-10-ol, 1,1-dihydroxy-, 1-oxide
2-[2-(2-Hydroxyethoxy)ethoxy]ethyl dihydrogen phosphate [ACD/IUPAC Name]
2-[2-(2-Hydroxyethoxy)ethoxy]ethyldihydrogenphosphat [German] [ACD/IUPAC Name]
299-791-5 [EINECS]
93904-52-0 [RN]
Dihydrogénophosphate de 2-[2-(2-hydroxyéthoxy)éthoxy]éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-[2-(2-hydroxyethoxy)ethoxy]-, dihydrogen phosphate [ACD/Index Name]
TRIETHYLENE GLYCOL MONOPHOSPHATE
1,1-dihydroxy-2,5,8-trioxa-1-phosphadecan-10-ol 1-oxide
2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHOXYPHOSPHONIC ACID

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

6BQ1YNK91N [DBID]
UNII:6BQ1YNK91N [DBID]
UNII-6BQ1YNK91N [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 425.7±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 211.3±30.9 °C
Index of Refraction: 1.482
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -2.65
ACD/LogD (pH 5.5): -5.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 163.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  1e+006
       log Kow used: -2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -17.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1020
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4880
   Biowin6 (MITI Non-Linear Model):   0.3204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6103
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0229 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.4
      Log Koc:  2.414 

 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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.117E+016  hours   (1.299E+015 days)
    Half-Life from Model Lake :   3.4E+017  hours   (1.417E+016 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       2.78e-011       4.58         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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