N-Butyl-3-pentanamine C9H21N structure

C9H21N structure
Molecular Formula C9H21N
Average mass 143.270 Da
Density 0.8±0.1 g/cm3
Boiling Point 172.6±8.0 °C at 760 mmHg
Flash Point 42.8±9.3 °C
Molar Refractivity 47.3±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 186.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 172.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 42.8±9.3 °C
Index of Refraction: 1.422
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 186.3±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) = 3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.54 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1554
 log Kow used: 3.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2310.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.21E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.868E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.19 (KowWin est)
 Log Kaw used: -2.306 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.496
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9416
 Biowin2 (Non-Linear Model) : 0.9807
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2053 (weeks )
 Biowin4 (Primary Survey Model) : 3.9534 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5168
 Biowin6 (MITI Non-Linear Model): 0.5525
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4210
 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): 187 Pa (1.4 mm Hg)
 Log Koa (Koawin est ): 5.496
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-008 
 Octanol/air (Koa) model: 7.69E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.8E-007 
 Mackay model : 1.29E-006 
 Octanol/air (Koa) model: 6.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.3411 E-12 cm3/molecule-sec
 Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.207 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 895.1
 Log Koc: 2.952 

 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 = 1.758 (BCF = 57.22)
 log Kow used: 3.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.000121 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.013 hours
 Half-Life from Model Lake : 176.9 hours (7.37 days)

 Removal In Wastewater Treatment:
 Total removal: 12.84 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 7.30 percent
 Total to Air: 5.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.334 2.41 1000 
 Water 21.3 360 1000 
 Soil 77.8 720 1000 
 Sediment 0.512 3.24e+003 0 
 Persistence Time: 423 hr




 

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