1,1,1-Triethoxypropane C9H20O3 structure

Flashcard maker : Christine Brunetti

Molecular Formula C9H20O3
Average mass 176.253 Da
Density 0.9±0.1 g/cm3
Boiling Point 171.0±0.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 26.3±3.0 dyne/cm
Molar Volume 196.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -24 °C Biosynth Q-201872
    • Experimental Boiling Point:

      158 °C Alfa Aesar
      158 °C Alfa Aesar L08172
      155-160 °C Oakwood
      155-160 °C LabNetwork LN00008632
    • Experimental Flash Point:

      45 °C Alfa Aesar
      45 °C Alfa Aesar
      105 °C Biosynth Q-201872
      45 °F (7.2222 °C)
      Alfa Aesar L08172
      60 °C Oakwood
      47 °C LabNetwork LN00008632
    • Experimental Gravity:

      20 g/mL Merck Millipore 3595
      20 g/l Merck Millipore 3595, 820935
      1.13 g/mL Biosynth Q-201872
      0.88 g/mL Alfa Aesar L08172
      0.876 g/mL Oakwood
      105 g/mL Biosynth Q-201872
    • Experimental Refraction Index:

      1.402 Alfa Aesar L08172
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar L08172
      26-37 Alfa Aesar L08172
      3 Alfa Aesar L08172
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L08172
      GHS09 Biosynth Q-201872
      H226-H315-H319-H335 Alfa Aesar L08172
      H411 Biosynth Q-201872
      IRRITANT Matrix Scientific 098229
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L08172
      P273 Biosynth Q-201872
      Warning Alfa Aesar L08172
      Warning Biosynth Q-201872
  • Gas Chromatography
    • Retention Index (Kovats):

      1059 (estimated with error: 68) NIST Spectra mainlib_232191, replib_157339

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.40
ACD/KOC (pH 5.5): 301.37
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.40
ACD/KOC (pH 7.4): 301.37
Polar Surface Area: 28 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 196.2±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) = 3.10
 Log Kow (Exper. database match) = 1.97
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 188.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 171 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1193
 log Kow used: 1.97 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 395.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.888E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.97 (exp database)
 Log Kaw used: -4.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.971
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5624
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5715 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4108 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4591
 Biowin6 (MITI Non-Linear Model): 0.3342
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4842
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 243 Pa (1.82 mm Hg)
 Log Koa (Koawin est ): 5.971
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-008 
 Octanol/air (Koa) model: 2.3E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.47E-007 
 Mackay model : 9.89E-007 
 Octanol/air (Koa) model: 1.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.9565 E-12 cm3/molecule-sec
 Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.846 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.18E-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 = 0.817 (BCF = 6.56)
 log Kow used: 1.97 (expkow database)

 Volatilization from Water:
 Henry LC: 2.44E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 319.9 hours (13.33 days)
 Half-Life from Model Lake : 3601 hours (150.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.35 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.12 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.656 11.7 1000 
 Water 31.6 900 1000 
 Soil 67.6 1.8e+003 1000 
 Sediment 0.118 8.1e+003 0 
 Persistence Time: 784 hr


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