2,4,6-Triethyl-1,3,5-trioxane C9H18O3 structure

C9H18O3 structure
Molecular Formula C9H18O3
Average mass 174.237 Da
Density 0.9±0.1 g/cm3
Boiling Point 201.1±20.0 °C at 760 mmHg
Flash Point 64.3±19.1 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 29.0±3.0 dyne/cm
Molar Volume 192.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 64.3±19.1 °C
Index of Refraction: 1.400
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.76
ACD/KOC (pH 5.5): 164.49
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.76
ACD/KOC (pH 7.4): 164.49
Polar Surface Area: 28 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 192.3±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) = 2.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 218.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.209 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 824.1
log Kow used: 2.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 826.04 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.08E-006 atm-m3/mole
Group Method: 9.09E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.814E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.17 (KowWin est)
Log Kaw used: -4.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3775
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7881 (weeks )
Biowin4 (Primary Survey Model) : 3.5671 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3850
Biowin6 (MITI Non-Linear Model): 0.1338
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0219
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): 26 Pa (0.195 mm Hg)
Log Koa (Koawin est ): 6.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-007 
Octanol/air (Koa) model: 8.22E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-006 
Mackay model : 9.23E-006 
Octanol/air (Koa) model: 6.58E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.1488 E-12 cm3/molecule-sec
Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.257 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.7E-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 = 0.970 (BCF = 9.342)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 1.08E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 716.9 hours (29.87 days)
Half-Life from Model Lake : 7932 hours (330.5 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.34 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.839 8.52 1000 
Water 29.7 360 1000 
Soil 69.3 720 1000 
Sediment 0.128 3.24e+003 0 
Persistence Time: 434 hr

Click to predict properties on the Chemicalize site

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