2-Dibutylaminoethanol C10H23NO structure

C10H23NO structure
Molecular Formula C10H23NO
Average mass 173.296 Da
Density 0.9±0.1 g/cm3
Boiling Point 229.5±0.0 °C at 760 mmHg
Flash Point 91.7±0.0 °C
Molar Refractivity 53.6±0.3 cm3
Polarizability 21.3±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 198.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.47
Polar Surface Area: 23 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 198.4±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) = 2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0124 (Mean VP of Antoine & Grain methods)
 MP (exp database): -75 deg C
 BP (exp database): 229 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.157e+004
 log Kow used: 2.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.70E-009 atm-m3/mole
 Group Method: 1.02E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.444E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.01 (KowWin est)
 Log Kaw used: -6.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.412
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8354
 Biowin2 (Non-Linear Model) : 0.9581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3180 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9773 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6690
 Biowin6 (MITI Non-Linear Model): 0.7617
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6927
 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): 1.53 Pa (0.0115 mm Hg)
 Log Koa (Koawin est ): 8.412
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.96E-006 
 Octanol/air (Koa) model: 6.34E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.07E-005 
 Mackay model : 0.000156 
 Octanol/air (Koa) model: 0.00505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 107.6712 E-12 cm3/molecule-sec
 Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.192 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 69.19
 Log Koc: 1.840 

 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 = 0.849 (BCF = 7.061)
 log Kow used: 2.01 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.556E+004 hours (3149 days)
 Half-Life from Model Lake : 8.245E+005 hours (3.435E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.26 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.16 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.179 2.38 1000 
 Water 26.6 208 1000 
 Soil 73.1 416 1000 
 Sediment 0.086 1.87e+003 0 
 Persistence Time: 344 hr




 

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