2-Amino-3-pentanone C5H11NO structure

C5H11NO structure
Molecular Formula C5H11NO
Average mass 101.147 Da
Density 0.9±0.1 g/cm3
Boiling Point 144.7±23.0 °C at 760 mmHg
Flash Point 41.3±22.6 °C
Molar Refractivity 28.7±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 112.2±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 144.7±23.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 41.3±22.6 °C
Index of Refraction: 1.426
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -2.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.69
Polar Surface Area: 43 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 112.2±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) = -0.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 142.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.61 (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: -0.04 (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 : 1.79E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.466E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.04 (KowWin est)
Log Kaw used: -5.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8601
Biowin2 (Non-Linear Model) : 0.9028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9776 (weeks )
Biowin4 (Primary Survey Model) : 3.7229 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5618
Biowin6 (MITI Non-Linear Model): 0.6279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3225
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): 687 Pa (5.15 mm Hg)
Log Koa (Koawin est ): 5.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.37E-009 
Octanol/air (Koa) model: 3.06E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.58E-007 
Mackay model : 3.5E-007 
Octanol/air (Koa) model: 2.45E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.2928 E-12 cm3/molecule-sec
Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.537 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.54E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8.768
Log Koc: 0.943 
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: -0.04 (estimated)
Volatilization from Water:
Henry LC: 1.79E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3291 hours (137.1 days)
Half-Life from Model Lake : 3.598E+004 hours (1499 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.79 7.07 1000 
Water 46 360 1000 
Soil 53.1 720 1000 
Sediment 0.085 3.24e+003 0 
Persistence Time: 369 hr

Click to predict properties on the Chemicalize site

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