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11-[2-(3-Methoxypropoxy)ethoxy]-2,6,9,13,16,20-hexaoxahenicosane C21H44O9 structure

Flashcard maker : Shelby Arnold

Molecular Formula C21H44O9
Average mass 440.569 Da
Density 1.0±0.1 g/cm3
Boiling Point 475.3±45.0 °C at 760 mmHg
Flash Point 176.7±28.6 °C
Molar Refractivity 115.0±0.3 cm3
Polarizability 45.6±0.5 10-24cm3
Surface Tension 33.6±3.0 dyne/cm
Molar Volume 432.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 475.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 176.7±28.6 °C
Index of Refraction: 1.444
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.74
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.74
Polar Surface Area: 83 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 432.8±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) = -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 447.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 170.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.81E-008 (Modified Grain method)
 Subcooled liquid VP: 1.53E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7156
 log Kow used: -0.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.86E-018 atm-m3/mole
 Group Method: 1.07E-024 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.897E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.73 (KowWin est)
 Log Kaw used: -15.552 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.822
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -2.5884
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1475 (months )
 Biowin4 (Primary Survey Model) : 3.1244 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2053
 Biowin6 (MITI Non-Linear Model): 0.0199
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4419
 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): 0.000204 Pa (1.53E-006 mm Hg)
 Log Koa (Koawin est ): 14.822
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0147 
 Octanol/air (Koa) model: 163 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.347 
 Mackay model : 0.541 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 124.3859 E-12 cm3/molecule-sec
 Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.032 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.444 (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 = 0.500 (BCF = 3.162)
 log Kow used: -0.73 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-024 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.149E+021 hours (4.786E+019 days)
 Half-Life from Model Lake : 1.253E+022 hours (5.221E+020 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.1e-017 2.06 1000 
 Water 49.4 1.44e+003 1000 
 Soil 50.5 2.88e+003 1000 
 Sediment 0.0961 1.3e+004 0 
 Persistence Time: 1.17e+003 hr




 

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