diisopropylethylamine C8H19N structure

C8H19N structure
Molecular Formula C8H19N
Average mass 129.243 Da
Density 0.8±0.1 g/cm3
Boiling Point 126.5±0.0 °C at 760 mmHg
Flash Point 10.6±0.0 °C
Molar Refractivity 42.8±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 168.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 126.5±0.0 °C at 760 mmHg
Vapour Pressure: 11.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 10.6±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 168.6±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) = 2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 114.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -68.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11.7 (Mean VP of Antoine & Grain methods)
 BP (exp database): 126.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9334
 log Kow used: 2.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.132E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.35 (KowWin est)
 Log Kaw used: -2.209 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.559
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4808
 Biowin2 (Non-Linear Model) : 0.2593
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6588 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3733 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1929
 Biowin6 (MITI Non-Linear Model): 0.1521
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9423
 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): 1.45E+003 Pa (10.9 mm Hg)
 Log Koa (Koawin est ): 4.559
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.06E-009 
 Octanol/air (Koa) model: 8.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.46E-008 
 Mackay model : 1.65E-007 
 Octanol/air (Koa) model: 7.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 111.6066 E-12 cm3/molecule-sec
 Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.150 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 266.9
 Log Koc: 2.426 

 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 = 1.107 (BCF = 12.8)
 log Kow used: 2.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.000151 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.568 hours
 Half-Life from Model Lake : 156.1 hours (6.503 days)

 Removal In Wastewater Treatment:
 Total removal: 9.50 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.50 percent
 Total to Air: 6.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.32 2.3 1000 
 Water 23.7 900 1000 
 Soil 75.8 1.8e+003 1000 
 Sediment 0.15 8.1e+003 0 
 Persistence Time: 586 hr




 

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