Triallylamine C9H15N structure

C9H15N structure
Molecular Formula C9H15N
Average mass 137.222 Da
Density 0.8±0.1 g/cm3
Boiling Point 157.6±9.0 °C at 760 mmHg
Flash Point 30.6±0.0 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 26.0±3.0 dyne/cm
Molar Volume 169.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.6±9.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 30.6±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 15.06
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 38.25
ACD/KOC (pH 7.4): 417.64
Polar Surface Area: 3 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 169.6±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) = 2.58
 Log Kow (Exper. database match) = 2.59
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -37.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.609 (Modified Grain method)
 MP (exp database): 94 deg C
 BP (exp database): 155.5 deg C
 VP (exp database): 3.64E+00 mm Hg at 25 deg C
 Subcooled liquid VP: 17.5 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5377
 log Kow used: 2.59 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
 Exper. Ref: HEDOC

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1619.9 mg/L
 Wat Sol (Exper. database match) = 2500.00
 Exper. Ref: HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.27E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.045E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (exp database)
 Log Kaw used: -2.471 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.061
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4770
 Biowin2 (Non-Linear Model) : 0.2382
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6411 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3618 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4230
 Biowin6 (MITI Non-Linear Model): 0.3251
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8225
 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): 2.33E+003 Pa (17.5 mm Hg)
 Log Koa (Koawin est ): 5.061
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-009 
 Octanol/air (Koa) model: 2.82E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.64E-008 
 Mackay model : 1.03E-007 
 Octanol/air (Koa) model: 2.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 170.9586 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.751 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec
 Half-Life = 0.318 Days (at 7E11 mol/cm3)
 Half-Life = 7.640 Hrs
 Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 672.4
 Log Koc: 2.828 

 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 = 1.294 (BCF = 19.69)
 log Kow used: 2.59 (expkow database)

 Volatilization from Water:
 Henry LC: 8.27E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.489 hours
 Half-Life from Model Lake : 201.7 hours (8.406 days)

 Removal In Wastewater Treatment:
 Total removal: 7.35 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.18 percent
 Total to Air: 4.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.112 1.25 1000 
 Water 19.9 900 1000 
 Soil 79.8 1.8e+003 1000 
 Sediment 0.193 8.1e+003 0 
 Persistence Time: 775 hr


Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework

Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out