Methyl 5-methyl-1,2-oxazole-3-carboxylate C6H7NO3 structure

C6H7NO3 structure
Molecular Formula C6H7NO3
Average mass 141.125 Da
Density 1.2±0.1 g/cm3
Boiling Point 230.9±20.0 °C at 760 mmHg
Flash Point 93.4±21.8 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 38.5±3.0 dyne/cm
Molar Volume 119.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 230.9±20.0 °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: 93.4±21.8 °C
Index of Refraction: 1.468
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 60.90
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.90
Polar Surface Area: 52 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 119.6±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) = 0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.578 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.56e+004
 log Kow used: 0.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 85973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.03E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.193E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.60 (KowWin est)
 Log Kaw used: -4.783 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.383
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9092
 Biowin2 (Non-Linear Model) : 0.9965
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9527 (weeks )
 Biowin4 (Primary Survey Model) : 3.8046 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6861
 Biowin6 (MITI Non-Linear Model): 0.7932
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4612
 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): 70.1 Pa (0.526 mm Hg)
 Log Koa (Koawin est ): 5.383
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.28E-008 
 Octanol/air (Koa) model: 5.93E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.55E-006 
 Mackay model : 3.42E-006 
 Octanol/air (Koa) model: 4.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.6080 E-12 cm3/molecule-sec
 Half-Life = 1.907 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.887 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.48E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 68.08
 Log Koc: 1.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
 Kb Half-Life at pH 8: 200.670 days 
 Kb Half-Life at pH 7: 5.494 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.60 (estimated)

 Volatilization from Water:
 Henry LC: 4.03E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1727 hours (71.96 days)
 Half-Life from Model Lake : 1.894E+004 hours (789.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.8 45.8 1000 
 Water 42.9 360 1000 
 Soil 54.2 720 1000 
 Sediment 0.0815 3.24e+003 0 
 Persistence Time: 403 hr




 

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