3-Isobutyl-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane C16H23N structure

C16H23N structure
Molecular Formula C16H23N
Average mass 229.361 Da
Density 1.0±0.1 g/cm3
Boiling Point 314.7±11.0 °C at 760 mmHg
Flash Point 131.2±16.2 °C
Molar Refractivity 72.4±0.3 cm3
Polarizability 28.7±0.5 10-24cm3
Surface Tension 39.1±3.0 dyne/cm
Molar Volume 224.7±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 314.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 131.2±16.2 °C
Index of Refraction: 1.558
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.68
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 11.19
Polar Surface Area: 3 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 224.7±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) = 4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 302.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000464 (Modified Grain method)
 Subcooled liquid VP: 0.00175 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 41.88
 log Kow used: 4.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.46E-006 atm-m3/mole
 Group Method: 1.77E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.344E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.53 (KowWin est)
 Log Kaw used: -3.849 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.379
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3038
 Biowin2 (Non-Linear Model) : 0.0262
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1505 (months )
 Biowin4 (Primary Survey Model) : 3.0068 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1581
 Biowin6 (MITI Non-Linear Model): 0.0573
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9461
 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): 0.233 Pa (0.00175 mm Hg)
 Log Koa (Koawin est ): 8.379
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 5.87E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000464 
 Mackay model : 0.00103 
 Octanol/air (Koa) model: 0.00468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.3974 E-12 cm3/molecule-sec
 Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.258 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.608E+004
 Log Koc: 4.557 

 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 = 2.792 (BCF = 619.2)
 log Kow used: 4.53 (estimated)

 Volatilization from Water:
 Henry LC: 1.77E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5011 hours (208.8 days)
 Half-Life from Model Lake : 5.479E+004 hours (2283 days)

 Removal In Wastewater Treatment:
 Total removal: 57.60 percent
 Total biodegradation: 0.53 percent
 Total sludge adsorption: 57.06 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 0.129 6.52 1000 
 Water 11 1.44e+003 1000 
 Soil 77.2 2.88e+003 1000 
 Sediment 11.7 1.3e+004 0 
 Persistence Time: 1.97e+003 hr




 

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