ChemSpider 2D Image | Triethylene glycol monomethyl ether | C7H16O4

Triethylene glycol monomethyl ether

  • Molecular FormulaC7H16O4
  • Average mass164.199 Da
  • Monoisotopic mass164.104858 Da
  • ChemSpider ID7886

More details:






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

Triethylene glycol monomethyl ether
112-35-6 [RN]
1700198
2-(2-(2-Methoxyethoxy)ethoxy)ethanol
2-[2-(2-Methoxyethoxy)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-(2-Methoxyethoxy)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-(2-Méthoxyéthoxy)éthoxy]éthanol [French] [ACD/IUPAC Name]
203-962-1 [EINECS]
3,6,9-Trioxa-1-decanol
4-01-00-02401 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

317292_ALDRICH [DBID]
AI3-19428 [DBID]
BRN 1699259 [DBID]
BRN 1700198 [DBID]
HSDB 1001 [DBID]
HSDB 68 [DBID]
HSDB 90 [DBID]
Jsp000951 [DBID]
NCGC00164137-01 [DBID]
NSC 97395 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 233.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 95.3±21.8 °C
Index of Refraction: 1.427
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.06
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.06
Polar Surface Area: 48 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 160.7±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00347  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44 deg C
    BP  (exp database):  249 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  DOW CHEMICAL COMPANY (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DOW CHEMICAL COMPANY (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   3.54E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.497E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2140
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6861
   Biowin6 (MITI Non-Linear Model):   0.7435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.449 Pa (0.00337 mm Hg)
  Log Koa (Koawin est  ): 7.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-006 
       Octanol/air (Koa) model:  2.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000241 
       Mackay model           :  0.000534 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0295 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.119E+010  hours   (8.831E+008 days)
    Half-Life from Model Lake : 2.312E+011  hours   (9.633E+009 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       8.34e-007       6.41         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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