(±)-Coniine C8H17N structure

C8H17N structure
Molecular Formula C8H17N
Average mass 127.227 Da
Density 0.8±0.1 g/cm3
Boiling Point 166.2±0.0 °C at 760 mmHg
Flash Point 48.4±16.5 °C
Molar Refractivity 40.4±0.3 cm3
Polarizability 16.0±0.5 10-24cm3
Surface Tension 27.0±3.0 dyne/cm
Molar Volume 156.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 166.2±0.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 48.4±16.5 °C
Index of Refraction: 1.429
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 156.6±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) = 2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 186.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85 (Mean VP of Antoine & Grain methods)
MP (exp database): -2 deg C
BP (exp database): 166.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5917
log Kow used: 2.59 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.8e+004 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17472 mg/L
Wat Sol (Exper. database match) = 18000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.01E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.234E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (KowWin est)
Log Kaw used: -2.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8408
Biowin2 (Non-Linear Model) : 0.9099
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9424 (weeks )
Biowin4 (Primary Survey Model) : 3.7075 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5575
Biowin6 (MITI Non-Linear Model): 0.5654
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5452
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): 224 Pa (1.68 mm Hg)
Log Koa (Koawin est ): 5.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-008 
Octanol/air (Koa) model: 5.82E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-007 
Mackay model : 1.07E-006 
Octanol/air (Koa) model: 4.66E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.9481 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.189 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 539
Log Koc: 2.732 
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 = 1.293 (BCF = 19.63)
log Kow used: 2.59 (estimated)
Volatilization from Water:
Henry LC: 4.01E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.62 hours
Half-Life from Model Lake : 286.8 hours (11.95 days)
Removal In Wastewater Treatment:
Total removal: 5.42 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.23 percent
Total to Air: 2.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.305 2.38 1000 
Water 25.6 360 1000 
Soil 73.9 720 1000 
Sediment 0.207 3.24e+003 0 
Persistence Time: 420 hr

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