1-(4-Morpholinyl)-1-hexanone C10H19NO2 structure

C10H19NO2 structure
Molecular Formula C10H19NO2
Average mass 185.263 Da
Density 1.0±0.1 g/cm3
Boiling Point 313.2±35.0 °C at 760 mmHg
Flash Point 143.2±25.9 °C
Molar Refractivity 51.4±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 35.3±3.0 dyne/cm
Molar Volume 185.8±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.2±25.9 °C
Index of Refraction: 1.465
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.21
ACD/KOC (pH 5.5): 288.61
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.21
ACD/KOC (pH 7.4): 288.61
Polar Surface Area: 30 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 185.8±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) = 1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 288.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00136 (Modified Grain method)
 Subcooled liquid VP: 0.00362 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): 6053
 log Kow used: 1.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 52557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.477E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.09 (KowWin est)
 Log Kaw used: -7.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.418
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6306
 Biowin2 (Non-Linear Model) : 0.8151
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0252 (weeks )
 Biowin4 (Primary Survey Model) : 4.0452 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5660
 Biowin6 (MITI Non-Linear Model): 0.6546
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7624
 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): 0.483 Pa (0.00362 mm Hg)
 Log Koa (Koawin est ): 8.418
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.22E-006 
 Octanol/air (Koa) model: 6.43E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000224 
 Mackay model : 0.000497 
 Octanol/air (Koa) model: 0.00512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 63.8926 E-12 cm3/molecule-sec
 Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.009 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000361 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.99
 Log Koc: 1.672 

 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 = 0.141 (BCF = 1.385)
 log Kow used: 1.09 (estimated)

 Volatilization from Water:
 Henry LC: 1.15E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.93E+005 hours (2.887E+004 days)
 Half-Life from Model Lake : 7.56E+006 hours (3.15E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.0243 4.02 1000 
 Water 34.2 360 1000 
 Soil 65.7 720 1000 
 Sediment 0.0699 3.24e+003 0 
 Persistence Time: 596 hr




 

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