diethoxymethane C5H12O2 structure

C5H12O2 structure
Molecular Formula C5H12O2
Average mass 104.148 Da
Density 0.8±0.1 g/cm3
Boiling Point 89.0±0.0 °C at 760 mmHg
Flash Point -5.6±0.0 °C
Molar Refractivity 28.7±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 22.8±3.0 dyne/cm
Molar Volume 123.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strongoxidizing agents, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RBT LD50 2604 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-21-36/37/38 Alfa Aesar B23134
      3 Alfa Aesar B23134
      9-16-23-26-33-36/37 Alfa Aesar B23134
      Danger Alfa Aesar B23134
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23134
      H225-H312-H315-H319-H335 Alfa Aesar B23134
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23134
      Safety glasses, good ventilation. Remove sources of ignition fromthe working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 68) NIST Spectra mainlib_118816, replib_20007, replib_108151
      635 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 462953; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      636 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 462953; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      657.74 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 10 min; CAS no: 462953; Active phase: Methyl Silicone; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P., Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees, Phys. Chem. Earth, 24(6), 1999, 729-732.) NIST Spectra nist ri
      647 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 462953; Active phase: SE-30; Data type: Normal alkane RI; Authors: Grobler, A.; Balizs, G., Investigations on mixed gas chromatographic stationary phases. Part 3: A generalized approximation of retention indices for polar-nonpoalar stationary phase mixtures, J. Chromatogr. Sci., 19, 1981, 46-51.) NIST Spectra nist ri
      649 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 462953; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      858.5 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 462953; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) 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: 89.0±0.0 °C at 760 mmHg
Vapour Pressure: 67.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.5±3.0 kJ/mol
Flash Point: -5.6±0.0 °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: 0.80
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.82
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.82
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) = 0.79
 Log Kow (Exper. database match) = 0.84
 Exper. Ref: Hansch,C et al. (1995)

 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): 70.2 (Mean VP of Antoine & Grain methods)
 MP (exp database): -66.5 deg C
 BP (exp database): 88 deg C
 VP (exp database): 3.41E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.178e+004
 log Kow used: 0.84 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7e+004 mg/L (18 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 65599 mg/L
 Wat Sol (Exper. database match) = 70000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.91E-005 atm-m3/mole
 Group Method: 3.70E-004 atm-m3/mole
 Exper Database: 6.68E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.417E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.84 (exp database)
 Log Kaw used: -2.564 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.404
 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): 4.55E+003 Pa (34.1 mm Hg)
 Log Koa (Koawin est ): 3.404
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.6E-010 
 Octanol/air (Koa) model: 6.22E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.38E-008 
 Mackay model : 5.28E-008 
 Octanol/air (Koa) model: 4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.7652 E-12 cm3/molecule-sec
 Half-Life = 0.678 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.141 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.83E-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: 0.84 (expkow database)

 Volatilization from Water:
 Henry LC: 6.68E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 9.986 hours
 Half-Life from Model Lake : 194.5 hours (8.105 days)

 Removal In Wastewater Treatment:
 Total removal: 5.23 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 3.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.48 15.3 1000 
 Water 46.4 360 1000 
 Soil 50 720 1000 
 Sediment 0.0905 3.24e+003 0 
 Persistence Time: 266 hr




 

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