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Search term: MF = 'C_{6}H_{13}DO_{3}'
ChemSpider 2D Image | 2-(2-Ethoxyethoxy)ethanol-OD | C6H13DO3

2-(2-Ethoxyethoxy)ethanol-OD

  • Molecular FormulaC6H13DO3
  • Average mass135.180 Da
  • Monoisotopic mass135.100571 Da
  • ChemSpider ID2006129

  • Non-standard isotope - Non-standard isotope

More details:

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

2-(2-Ethoxyethoxy)ethan(2H)ol [ACD/IUPAC Name]
2-(2-Ethoxyethoxy)ethan(2H)ol [German] [ACD/IUPAC Name]
2-(2-Éthoxyéthoxy)éthan(2H)ol [French] [ACD/IUPAC Name]
2-(2-Ethoxyethoxy)ethan(ol-d)
2-(2-Ethoxyethoxy)ethanol-OD
37421-08-2 [RN]
Ethanol-d, 2-(2-ethoxyethoxy)- [ACD/Index Name]
MFCD00002873 [MDL number]
2-(2-ethoxyethoxy)ethan(2H)ol
2-(2-ETHOXYETHOXY)ETHAN(H)OL

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

164496_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 51.0±6.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.72
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.72
Polar Surface Area: 39 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 137.8±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) =  -0.69
    Log Kow (Exper. database match) =  -0.54
       Exper. Ref:  Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0938  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  1.26E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.28e+005
       log Kow used: -0.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-010  atm-m3/mole
   Group Method:   2.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (exp database)
  Log Kaw used:  -7.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1477
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7245
   Biowin6 (MITI Non-Linear Model):   0.8333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5047
 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):  16.8 Pa (0.126 mm Hg)
  Log Koa (Koawin est  ): 6.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-007 
       Octanol/air (Koa) model:  2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-006 
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3577 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.54 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.041E+007  hours   (1.267E+006 days)
    Half-Life from Model Lake : 3.318E+008  hours   (1.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000524        4.49         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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