1-dimethylaminoacetone C5H11NO structure

C5H11NO structure
Molecular Formula C5H11NO
Average mass 101.147 Da
Density 0.9±0.1 g/cm3
Boiling Point 114.8±23.0 °C at 760 mmHg
Flash Point 30.0±0.0 °C
Molar Refractivity 29.0±0.3 cm3
Polarizability 11.5±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 115.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 114.8±23.0 °C at 760 mmHg
Vapour Pressure: 19.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 30.0±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.31
Polar Surface Area: 20 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 115.4±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) = -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 118.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): -44.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 17 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.27 (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 : 4.90E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.27 (KowWin est)
 Log Kaw used: -4.698 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.428
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5010
 Biowin2 (Non-Linear Model) : 0.2491
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6984 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3916 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4948
 Biowin6 (MITI Non-Linear Model): 0.5218
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8434
 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): 2.12E+003 Pa (15.9 mm Hg)
 Log Koa (Koawin est ): 4.428
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.42E-009 
 Octanol/air (Koa) model: 6.58E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.11E-008 
 Mackay model : 1.13E-007 
 Octanol/air (Koa) model: 5.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 75.1462 E-12 cm3/molecule-sec
 Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.708 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.22E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.627
 Log Koc: 0.665 

 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: -0.27 (estimated)

 Volatilization from Water:
 Henry LC: 4.9E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1203 hours (50.11 days)
 Half-Life from Model Lake : 1.321E+004 hours (550.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.306 3.42 1000 
 Water 54.6 900 1000 
 Soil 45 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 559 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out