ChemSpider 2D Image | 1,4-DIETHOXYBUTANE | C8H18O2

1,4-DIETHOXYBUTANE

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID202727

More details:






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

1,4-Diethoxybutan [German] [ACD/IUPAC Name]
1,4-DIETHOXYBUTANE [ACD/IUPAC Name]
1,4-Diéthoxybutane [French] [ACD/IUPAC Name]
13344-00-8 [RN]
Butane, 1,4-diethoxy- [ACD/Index Name]
1,4-Butanediol diethyl ether
1,4-DIETHOXY BUTANE
MFCD00048581 [MDL number]

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

NSC30234 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar B25607
      26-37 Alfa Aesar B25607
      3 Alfa Aesar B25607
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25607
      H226-H315-H319-H335 Alfa Aesar B25607
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B25607
      Warning Alfa Aesar B25607
  • Gas Chromatography
    • Retention Index (Kovats):

      968 (estimated with error: 68) NIST Spectra mainlib_191387
    • Retention Index (Normal Alkane):

      936.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 13344008; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      942.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 13344008; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 165.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 34.7±11.8 °C
Index of Refraction: 1.406
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.21
ACD/KOC (pH 5.5): 196.33
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.21
ACD/KOC (pH 7.4): 196.33
Polar Surface Area: 18 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 173.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2489
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-005  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -2.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0168
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5774
   Biowin6 (MITI Non-Linear Model):   0.6694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3184
 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):  301 Pa (2.26 mm Hg)
  Log Koa (Koawin est  ): 4.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-009 
       Octanol/air (Koa) model:  8.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-007 
       Mackay model           :  7.96E-007 
       Octanol/air (Koa) model:  6.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4041 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-007 (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 = 0.653 (BCF = 4.497)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      183.7  hours   (7.654 days)
    Half-Life from Model Lake :       2105  hours   (87.73 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.871           7.46         1000       
   Water     34.9            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0983          3.24e+003    0          
     Persistence Time: 395 hr




                    

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