1-(Dimethylamino)-2-methyl-2-propanol C6H15NO structure

C6H15NO structure
Molecular Formula C6H15NO
Average mass 117.189 Da
Density 0.9±0.1 g/cm3
Boiling Point 151.0±13.0 °C at 760 mmHg
Flash Point 39.9±16.4 °C
Molar Refractivity 35.1±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 29.4±3.0 dyne/cm
Molar Volume 132.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 151.0±13.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.2±6.0 kJ/mol
Flash Point: 39.9±16.4 °C
Index of Refraction: 1.443
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 132.4±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) = -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.22 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.06 (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 : 3.12E-009 atm-m3/mole
 Group Method: 3.79E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.423E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.06 (KowWin est)
 Log Kaw used: -6.894 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.834
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3026
 Biowin2 (Non-Linear Model) : 0.0690
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4733 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2372 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3973
 Biowin6 (MITI Non-Linear Model): 0.3120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8653
 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): 268 Pa (2.01 mm Hg)
 Log Koa (Koawin est ): 6.834
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-008 
 Octanol/air (Koa) model: 1.67E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-007 
 Mackay model : 8.96E-007 
 Octanol/air (Koa) model: 0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 102.7108 E-12 cm3/molecule-sec
 Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.250 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.5E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.534
 Log Koc: 0.548 

 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: -0.06 (estimated)

 Volatilization from Water:
 Henry LC: 3.79E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.672E+005 hours (6968 days)
 Half-Life from Model Lake : 1.824E+006 hours (7.602E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 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 0.042 2.5 1000 
 Water 47.4 900 1000 
 Soil 52.4 1.8e+003 1000 
 Sediment 0.0918 8.1e+003 0 
 Persistence Time: 860 hr




 

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