ChemSpider 2D Image | 2,5-dioxaheptane | C5H12O2

2,5-dioxaheptane

  • Molecular FormulaC5H12O2
  • Average mass104.148 Da
  • Monoisotopic mass104.083733 Da
  • ChemSpider ID109838

More details:






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

1-Ethoxy-2-methoxyethan [German] [ACD/IUPAC Name]
1-Ethoxy-2-methoxyethane [ACD/IUPAC Name]
1-Éthoxy-2-méthoxyéthane [French] [ACD/IUPAC Name]
2,5-dioxaheptane
225-893-6 [EINECS]
Ethane, 1-ethoxy-2-methoxy- [ACD/Index Name]
1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE
1PE
2-(2-Methoxyethoxy)ethanol [ACD/IUPAC Name] [Wiki]
2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
More...

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

BRN 1700198 [DBID]
HSDB 90 [DBID]
PubChem Substance ID 329762852 [DBID]
ZINC02563430 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar B20819
      11-36/37/38-63 Alfa Aesar B20819
      3 Alfa Aesar B20819
      9-16-23-26-36/37 Alfa Aesar B20819
      9-16-23-26-37-60 Alfa Aesar B20819
      Danger Alfa Aesar B20819
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar B20819
      H225-H315-H319-H335 Alfa Aesar B20819
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B20819
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      680.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 5137451; 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
      686 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 5137451; 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: 102.0±0.0 °C at 760 mmHg
Vapour Pressure: 39.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 4.9±11.8 °C
Index of Refraction: 1.380
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.22
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.22
Polar Surface Area: 18 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 123.8±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.504e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6515e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-005  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.861E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0032
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5543
   Biowin6 (MITI Non-Linear Model):   0.6529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2404
 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):  5.95E+003 Pa (44.6 mm Hg)
  Log Koa (Koawin est  ): 3.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-010 
       Octanol/air (Koa) model:  6.43E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-008 
       Mackay model           :  4.04E-008 
       Octanol/air (Koa) model:  5.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0186 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.93E-008 (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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        416  hours   (17.33 days)
    Half-Life from Model Lake :       4624  hours   (192.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            12.2         1000       
   Water     46.8            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 347 hr




                    

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