isobutylamine, n,n-dimethyl C6H15N structure

C6H15N structure
Molecular Formula C6H15N
Average mass 101.190 Da
Density 0.7±0.1 g/cm3
Boiling Point 81.8±8.0 °C at 760 mmHg
Flash Point -7.4±8.5 °C
Molar Refractivity 33.5±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 22.3±3.0 dyne/cm
Molar Volume 135.2±3.0 cm3

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

Density: 0.7±0.1 g/cm3
Boiling Point: 81.8±8.0 °C at 760 mmHg
Vapour Pressure: 80.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: -7.4±8.5 °C
Index of Refraction: 1.410
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 135.2±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) = 1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 80.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -82.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 85.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 80.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.983e+004
 log Kow used: 1.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 73802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.54E-005 atm-m3/mole
 Group Method: 3.70E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.628E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.44 (KowWin est)
 Log Kaw used: -2.457 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.897
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4941
 Biowin2 (Non-Linear Model) : 0.3427
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7207 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4137 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3266
 Biowin6 (MITI Non-Linear Model): 0.3041
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6969
 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): 1.1E+004 Pa (82.6 mm Hg)
 Log Koa (Koawin est ): 3.897
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.72E-010 
 Octanol/air (Koa) model: 1.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.84E-009 
 Mackay model : 2.18E-008 
 Octanol/air (Koa) model: 1.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.9344 E-12 cm3/molecule-sec
 Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 81.85
 Log Koc: 1.913 

 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 = 0.408 (BCF = 2.556)
 log Kow used: 1.44 (estimated)

 Volatilization from Water:
 Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.618 hours
 Half-Life from Model Lake : 112.9 hours (4.705 days)

 Removal In Wastewater Treatment:
 Total removal: 16.10 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.64 percent
 Total to Air: 14.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.55 3.13 1000 
 Water 53.9 900 1000 
 Soil 44.4 1.8e+003 1000 
 Sediment 0.132 8.1e+003 0 
 Persistence Time: 212 hr




 

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