Ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate C9H14O3 structure

C9H14O3 structure
Molecular Formula C9H14O3
Average mass 170.206 Da
Density 1.1±0.1 g/cm3
Boiling Point 230.9±29.0 °C at 760 mmHg
Flash Point 89.2±18.9 °C
Molar Refractivity 44.6±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 33.4±3.0 dyne/cm
Molar Volume 160.9±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 89.2±18.9 °C
Index of Refraction: 1.466
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.06
ACD/KOC (pH 5.5): 181.69
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 181.69
Polar Surface Area: 36 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 160.9±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) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0823 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1620
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 26871 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.64E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.138E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -3.174 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.024
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4933
 Biowin2 (Non-Linear Model) : 0.7759
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9546 (weeks )
 Biowin4 (Primary Survey Model) : 3.8214 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6604
 Biowin6 (MITI Non-Linear Model): 0.7556
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2575
 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): 10.3 Pa (0.0775 mm Hg)
 Log Koa (Koawin est ): 5.024
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.9E-007 
 Octanol/air (Koa) model: 2.59E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.05E-005 
 Mackay model : 2.32E-005 
 Octanol/air (Koa) model: 2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 64.0252 E-12 cm3/molecule-sec
 Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.005 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec
 Half-Life = 0.031 Days (at 7E11 mol/cm3)
 Half-Life = 44.639 Min
 Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.86
 Log Koc: 1.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
 Kb Half-Life at pH 8: 11.238 years 
 Kb Half-Life at pH 7: 112.381 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.723 (BCF = 5.285)
 log Kow used: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.64E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 47.91 hours (1.996 days)
 Half-Life from Model Lake : 632 hours (26.33 days)

 Removal In Wastewater Treatment:
 Total removal: 3.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.02 percent
 Total to Air: 0.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0904 0.628 1000 
 Water 33.8 360 1000 
 Soil 66 720 1000 
 Sediment 0.103 3.24e+003 0 
 Persistence Time: 380 hr




 

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