2-Butylaminoethanol C6H15NO structure

C6H15NO structure
Molecular Formula C6H15NO
Average mass 117.189 Da
Density 0.9±0.1 g/cm3
Boiling Point 199.1±13.0 °C at 760 mmHg
Flash Point 79.3±10.5 °C
Molar Refractivity 35.0±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 30.8±3.0 dyne/cm
Molar Volume 133.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 199.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 79.3±10.5 °C
Index of Refraction: 1.436
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 133.9±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) = 0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0783 (Mean VP of Antoine & Grain methods)
 MP (exp database): -2 deg C
 BP (exp database): 199 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.501e+005
 log Kow used: 0.33 (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 : 1.89E-009 atm-m3/mole
 Group Method: 6.00E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.195E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.33 (KowWin est)
 Log Kaw used: -7.112 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.442
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1127
 Biowin2 (Non-Linear Model) : 0.9956
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4229 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1205 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8054
 Biowin6 (MITI Non-Linear Model): 0.8838
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8788
 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): 9.37 Pa (0.0703 mm Hg)
 Log Koa (Koawin est ): 7.442
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.2E-007 
 Octanol/air (Koa) model: 6.79E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.16E-005 
 Mackay model : 2.56E-005 
 Octanol/air (Koa) model: 0.000543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 91.2581 E-12 cm3/molecule-sec
 Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.406 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.651
 Log Koc: 0.937 

 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: 0.33 (estimated)

 Volatilization from Water:
 Henry LC: 6E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.056E+006 hours (4.401E+004 days)
 Half-Life from Model Lake : 1.152E+007 hours (4.802E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0202 2.81 1000 
 Water 33.9 208 1000 
 Soil 66 416 1000 
 Sediment 0.0598 1.87e+003 0 
 Persistence Time: 382 hr




 

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