1,3-Dimethoxypropane C5H12O2 structure – Flashcards

Flashcard maker : Anna Collins

C5H12O2 structure
Molecular Formula C5H12O2
Average mass 104.148 Da
Density 0.8±0.1 g/cm3
Boiling Point 102.2±8.0 °C at 760 mmHg
Flash Point 7.8±11.8 °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 data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 68) NIST Spectra mainlib_150331, replib_1279
    • Retention Index (Normal Alkane):

      697.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 17081219; 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
      700 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 17081219; 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: 102.2±8.0 °C at 760 mmHg
Vapour Pressure: 39.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 7.8±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: 0.14
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.65
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.65
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: 1.51E-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 = 17.6362 E-12 cm3/molecule-sec
 Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.278 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: 1.51E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 396.7 hours (16.53 days)
 Half-Life from Model Lake : 4414 hours (183.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.76 14.6 1000 
 Water 46.7 360 1000 
 Soil 51.5 720 1000 
 Sediment 0.087 3.24e+003 0 
 Persistence Time: 348 hr




 

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