ChemSpider 2D Image | [(2-~2~H_1_)Ethyloxy](2-~2~H_1_)ethane | C4H8D2O

[(2-2H1)Ethyloxy](2-2H1)ethane

  • Molecular FormulaC4H8D2O
  • Average mass76.134 Da
  • Monoisotopic mass76.085716 Da
  • ChemSpider ID9507360

  • Non-standard isotope - Non-standard isotope

More details:

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

[(2-2H1)Ethyloxy](2-2H1)ethan [German] [ACD/IUPAC Name]
[(2-2H1)Ethyloxy](2-2H1)ethane [ACD/IUPAC Name]
[(2-2H1)Éthyloxy](2-2H1)éthane [French] [ACD/IUPAC Name]
Ethane-d, 2,2'-oxybis- [ACD/Index Name]
Deutero??thyl??ther

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

Density: 0.7±0.1 g/cm3
Boiling Point: 33.2±3.0 °C at 760 mmHg
Vapour Pressure: 566.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.5±0.0 kJ/mol
Flash Point: -40.0±0.0 °C
Index of Refraction: 1.361
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 109.99
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.99
Polar Surface Area: 9 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 19.1±3.0 dyne/cm
Molar Volume: 100.9±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) =  1.05
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  541  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -116.3 deg C
    BP  (exp database):  34.5 deg C
    VP  (exp database):  5.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.324e+004
       log Kow used: 0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.04e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47555 mg/L
    Wat Sol (Exper. database match) =  60400.00
       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 :   1.52E-003  atm-m3/mole
   Group Method:   9.09E-004  atm-m3/mole
   Exper Database: 1.23E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.270E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (exp database)
  Log Kaw used:  -1.299  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.189
      Log Koa (experimental database):  2.190

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3649
   Biowin2 (Non-Linear Model)     :   0.1864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.7643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4717
 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):  7.17E+004 Pa (538 mm Hg)
  Log Koa (Exp database): 2.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-011 
       Octanol/air (Koa) model:  3.8E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-009 
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  3.04E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3468 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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: 0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00123 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.288  hours
    Half-Life from Model Lake :      86.24  hours   (3.593 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               33.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.6            19.6         1000       
   Water     63.6            360          1000       
   Soil      20.7            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 110 hr

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