Quinuclidine C7H13N structure

C7H13N structure
Molecular Formula C7H13N
Average mass 111.185 Da
Density 1.0±0.1 g/cm3
Boiling Point 149.5±8.0 °C at 760 mmHg
Flash Point 36.5±15.3 °C
Molar Refractivity 34.2±0.4 cm3
Polarizability 13.6±0.5 10-24cm3
Surface Tension 34.3±5.0 dyne/cm
Molar Volume 113.9±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 149.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 36.5±15.3 °C
Index of Refraction: 1.513
Molar Refractivity: 34.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 113.9±5.0 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) = 1.70
 Log Kow (Exper. database match) = 1.38
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.228 (Modified Grain method)
 MP (exp database): 158 deg C
 VP (exp database): 1.91E+00 mm Hg at 25 deg C
 Subcooled liquid VP: 39.5 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): 7.279e+004
 log Kow used: 1.38 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 55727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-005 atm-m3/mole
 Group Method: 4.99E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.583E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.38 (exp database)
 Log Kaw used: -3.044 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.424
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4894
 Biowin2 (Non-Linear Model) : 0.3115
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6987 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3993 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4273
 Biowin6 (MITI Non-Linear Model): 0.4417
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9194
 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): 5.27E+003 Pa (39.5 mm Hg)
 Log Koa (Koawin est ): 4.424
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.7E-010 
 Octanol/air (Koa) model: 6.52E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.06E-008 
 Mackay model : 4.56E-008 
 Octanol/air (Koa) model: 5.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.9013 E-12 cm3/molecule-sec
 Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.796 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.31E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.4
 Log Koc: 2.351 

 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 = 0.363 (BCF = 2.305)
 log Kow used: 1.38 (expkow database)

 Volatilization from Water:
 Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 124.8 hours (5.2 days)
 Half-Life from Model Lake : 1450 hours (60.41 days)

 Removal In Wastewater Treatment:
 Total removal: 2.22 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 percent
 Total to Air: 0.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.47 5.59 1000 
 Water 44 900 1000 
 Soil 55.4 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 616 hr




 

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