Oxazolidine E C7H13NO2 structure

C7H13NO2 structure
Molecular Formula C7H13NO2
Average mass 143.184 Da
Density 1.1±0.1 g/cm3
Boiling Point 197.3±30.0 °C at 760 mmHg
Flash Point 79.4±13.2 °C
Molar Refractivity 37.7±0.4 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 38.1±5.0 dyne/cm
Molar Volume 126.6±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 197.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 79.4±13.2 °C
Index of Refraction: 1.508
Molar Refractivity: 37.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.91
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.88
Polar Surface Area: 22 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 126.6±5.0 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) = 0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 185.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.739 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.746e+005
 log Kow used: 0.40 (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:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.83E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.717E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.40 (KowWin est)
 Log Kaw used: -4.554 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.954
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4045
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1802 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4006
 Biowin6 (MITI Non-Linear Model): 0.2957
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6211
 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): 89.6 Pa (0.672 mm Hg)
 Log Koa (Koawin est ): 4.954
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.35E-008 
 Octanol/air (Koa) model: 2.21E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.21E-006 
 Mackay model : 2.68E-006 
 Octanol/air (Koa) model: 1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 84.1079 E-12 cm3/molecule-sec
 Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.526 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.94E-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 = 0.500 (BCF = 3.162)
 log Kow used: 0.40 (estimated)

 Volatilization from Water:
 Henry LC: 6.83E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1027 hours (42.79 days)
 Half-Life from Model Lake : 1.13E+004 hours (471 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.276 3.05 1000 
 Water 53.5 900 1000 
 Soil 46.1 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 562 hr




 

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