Dibutoxymethane C9H20O2 structure – Flashcards

Flashcard maker : Sienna Rogers

C9H20O2 structure
Molecular Formula C9H20O2
Average mass 160.254 Da
Density 0.8±0.1 g/cm3
Boiling Point 179.2±0.0 °C at 760 mmHg
Flash Point 43.3±11.8 °C
Molar Refractivity 47.2±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 26.2±3.0 dyne/cm
Molar Volume 189.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -58.1 °C Jean-Claude Bradley Open Melting Point Dataset 18141
  • Gas Chromatography
    • Retention Index (Kovats):

      1068 (estimated with error: 68) NIST Spectra mainlib_5718
      1020 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 2568903; 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
      1036 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 2568903; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 179.2±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 43.3±11.8 °C
Index of Refraction: 1.412
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.66
ACD/KOC (pH 5.5): 403.36
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.66
ACD/KOC (pH 7.4): 403.36
Polar Surface Area: 18 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 189.8±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) = 2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 187.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods)
 MP (exp database): -58.1 deg C
 BP (exp database): 179.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 304.9
 log Kow used: 2.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 717.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.77E-004 atm-m3/mole
 Group Method: 1.47E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.475E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.75 (KowWin est)
 Log Kaw used: -1.946 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.696
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1934
 Biowin2 (Non-Linear Model) : 0.0803
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4244 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1352 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5850
 Biowin6 (MITI Non-Linear Model): 0.6749
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2911
 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): 167 Pa (1.25 mm Hg)
 Log Koa (Koawin est ): 4.696
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-008 
 Octanol/air (Koa) model: 1.22E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-007 
 Mackay model : 1.44E-006 
 Octanol/air (Koa) model: 9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.1080 E-12 cm3/molecule-sec
 Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.566 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-006 (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 = 1.419 (BCF = 26.23)
 log Kow used: 2.75 (estimated)

 Volatilization from Water:
 Henry LC: 0.000277 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.968 hours
 Half-Life from Model Lake : 149.4 hours (6.226 days)

 Removal In Wastewater Treatment:
 Total removal: 14.96 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.66 percent
 Total to Air: 11.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.84 7.57 1000 
 Water 25.2 208 1000 
 Soil 72.8 416 1000 
 Sediment 0.214 1.87e+003 0 
 Persistence Time: 240 hr




 

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