(±)-nicotine C10H14N2 structure

C10H14N2 structure
Molecular Formula C10H14N2
Average mass 162.232 Da
Density 1.0±0.1 g/cm3
Boiling Point 244.4±28.0 °C at 760 mmHg
Flash Point 101.7±0.0 °C
Molar Refractivity 49.3±0.3 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 157.2±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 244.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.539
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.33
Polar Surface Area: 16 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 157.2±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) = 1.00
 Log Kow (Exper. database match) = 1.17
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.032 (Mean VP of Antoine & Grain methods)
 MP (exp database): -79 deg C
 BP (exp database): 247 deg C
 VP (exp database): 3.80E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: 1.17 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2026e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.17 (exp database)
 Log Kaw used: -6.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.081
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3105
 Biowin2 (Non-Linear Model) : 0.0409
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3717 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3069 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1939
 Biowin6 (MITI Non-Linear Model): 0.1207
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3860
 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): 5.07 Pa (0.038 mm Hg)
 Log Koa (Koawin est ): 8.081
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.92E-007 
 Octanol/air (Koa) model: 2.96E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.14E-005 
 Mackay model : 4.74E-005 
 Octanol/air (Koa) model: 0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.9918 E-12 cm3/molecule-sec
 Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.411 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.44E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2376
 Log Koc: 3.376 

 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 = 0.201 (BCF = 1.588)
 log Kow used: 1.17 (expkow database)

 Volatilization from Water:
 Henry LC: 3E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.486E+005 hours (1.036E+004 days)
 Half-Life from Model Lake : 2.712E+006 hours (1.13E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0319 2.82 1000 
 Water 39.7 900 1000 
 Soil 60.2 1.8e+003 1000 
 Sediment 0.0874 8.1e+003 0 
 Persistence Time: 985 hr




 

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