N,N-Diethyl-2-methylhexanamide C11H23NO structure

C11H23NO structure
Molecular Formula C11H23NO
Average mass 185.306 Da
Density 0.9±0.1 g/cm3
Boiling Point 240.8±8.0 °C at 760 mmHg
Flash Point 88.7±9.6 °C
Molar Refractivity 56.7±0.3 cm3
Polarizability 22.5±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 214.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 240.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 88.7±9.6 °C
Index of Refraction: 1.441
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.97
ACD/KOC (pH 5.5): 1669.08
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.97
ACD/KOC (pH 7.4): 1669.08
Polar Surface Area: 20 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 214.9±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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 263.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00943 (Modified Grain method)
Subcooled liquid VP: 0.0129 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): 180.3
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 549.69 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.92E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.275E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -4.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9779
Biowin2 (Non-Linear Model) : 0.9927
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0338 (weeks )
Biowin4 (Primary Survey Model) : 4.0549 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4855
Biowin6 (MITI Non-Linear Model): 0.5467
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4037
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): 1.72 Pa (0.0129 mm Hg)
Log Koa (Koawin est ): 7.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-006 
Octanol/air (Koa) model: 1.16E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-005 
Mackay model : 0.00014 
Octanol/air (Koa) model: 0.000928 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5230 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.947 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 697
Log Koc: 2.843 
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 = 1.517 (BCF = 32.88)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 3.92E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2035 hours (84.77 days)
Half-Life from Model Lake : 2.231E+004 hours (929.6 days)
Removal In Wastewater Treatment:
Total removal: 4.81 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 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 0.671 7.89 1000 
Water 24.9 360 1000 
Soil 74.1 720 1000 
Sediment 0.334 3.24e+003 0 
Persistence Time: 476 hr

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