2-(Dimethylamino)ethyl butyrate C8H17NO2 structure

C8H17NO2 structure
Molecular Formula C8H17NO2
Average mass 159.226 Da
Density 0.9±0.1 g/cm3
Boiling Point 199.4±13.0 °C at 760 mmHg
Flash Point 68.6±10.7 °C
Molar Refractivity 44.6±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 171.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 199.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 68.6±10.7 °C
Index of Refraction: 1.434
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.34
Polar Surface Area: 30 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 171.3±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) = 1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.585 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.871e+004
 log Kow used: 1.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 75757 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.03E-007 atm-m3/mole
 Group Method: 1.14E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.382E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (KowWin est)
 Log Kaw used: -5.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.131
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6407
 Biowin2 (Non-Linear Model) : 0.9311
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7327 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5590 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6962
 Biowin6 (MITI Non-Linear Model): 0.7878
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2017
 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): 71.1 Pa (0.533 mm Hg)
 Log Koa (Koawin est ): 6.131
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.22E-008 
 Octanol/air (Koa) model: 3.32E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.52E-006 
 Mackay model : 3.38E-006 
 Octanol/air (Koa) model: 2.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.7240 E-12 cm3/molecule-sec
 Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.552 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.45E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.72
 Log Koc: 1.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.304E-002 L/mol-sec
 Kb Half-Life at pH 8: 96.601 days 
 Kb Half-Life at pH 7: 2.645 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.110 (BCF = 1.29)
 log Kow used: 1.05 (estimated)

 Volatilization from Water:
 Henry LC: 1.14E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6482 hours (270.1 days)
 Half-Life from Model Lake : 7.082E+004 hours (2951 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.22 3.1 1000 
 Water 47.5 900 1000 
 Soil 52.2 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 643 hr




 

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