Dimethylacetamide Dimethylacetal C6H15NO2 structure

C6H15NO2 structure
Molecular Formula C6H15NO2
Average mass 133.189 Da
Density 0.9±0.1 g/cm3
Boiling Point 115.1±20.0 °C at 760 mmHg
Flash Point 8.3±0.0 °C
Molar Refractivity 37.0±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 25.3±3.0 dyne/cm
Molar Volume 147.6±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 115.1±20.0 °C at 760 mmHg
Vapour Pressure: 19.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 8.3±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 45.40
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 62.23
Polar Surface Area: 22 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 147.6±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) = 0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.557e+005
 log Kow used: 0.65 (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 : 6.64E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.021E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.65 (KowWin est)
 Log Kaw used: -4.566 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.216
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3998
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4206 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1947 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3037
 Biowin6 (MITI Non-Linear Model): 0.1327
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4854
 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): 1.85E+003 Pa (13.9 mm Hg)
 Log Koa (Koawin est ): 5.216
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-009 
 Octanol/air (Koa) model: 4.04E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-008 
 Mackay model : 1.29E-007 
 Octanol/air (Koa) model: 3.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 70.6648 E-12 cm3/molecule-sec
 Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.816 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.4E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.65 (estimated)

 Volatilization from Water:
 Henry LC: 6.64E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1019 hours (42.45 days)
 Half-Life from Model Lake : 1.121E+004 hours (467.1 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.318 3.63 1000 
 Water 52.3 900 1000 
 Soil 47.3 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 573 hr




 

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