2-Carbomethoxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene C10H15NO2 structure – Flashcards

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Molecular Formula C10H15NO2
Average mass 181.232 Da
Density 1.1±0.1 g/cm3
Boiling Point 250.2±20.0 °C at 760 mmHg
Flash Point 96.9±12.6 °C
Molar Refractivity 49.2±0.3 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 162.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1313 (estimated with error: 89) NIST Spectra mainlib_367254, mainlib_379439, replib_124027, replib_292774
    • Retention Index (Normal Alkane):

      1337.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5 min at 80 C; 80-160 C at 25 deg/min; hold at 160 C for 1 min; 160-275 C at 4 deg/min; hold at 275 C for 5 min; CAS no: 127379242; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moore, J.M.; Casale, J.F., Lesser alkaloids of cocaine-bearing plants. Part 1: Nicotinoyl-,2′-pyrroloyl and 2′- and 3′-furanoylecgonine methyl ester-isolation and mass spectral characterization of four new alkaloids of South American Erythroxylum coca Var. coca, J. Forensic Sci., 42(2), 1997, 246-255.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 96.9±12.6 °C
Index of Refraction: 1.515
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 24.03
Polar Surface Area: 30 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 162.9±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) = 1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 47.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0236 (Modified Grain method)
 Subcooled liquid VP: 0.0379 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): 5.63e+004
 log Kow used: 1.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 42290 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.86E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.996E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.16 (KowWin est)
 Log Kaw used: -5.802 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.962
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6302
 Biowin2 (Non-Linear Model) : 0.9082
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6841 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5272 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5229
 Biowin6 (MITI Non-Linear Model): 0.3585
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5807
 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): 5.05 Pa (0.0379 mm Hg)
 Log Koa (Koawin est ): 6.962
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.94E-007 
 Octanol/air (Koa) model: 2.25E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.14E-005 
 Mackay model : 4.75E-005 
 Octanol/air (Koa) model: 0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 72.5269 E-12 cm3/molecule-sec
 Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.770 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 3.45E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 181.1
 Log Koc: 2.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
 Kb Half-Life at pH 8: 10.614 years 
 Kb Half-Life at pH 7: 106.143 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.195 (BCF = 1.566)
 log Kow used: 1.16 (estimated)

 Volatilization from Water:
 Henry LC: 3.86E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.042E+004 hours (850.9 days)
 Half-Life from Model Lake : 2.229E+005 hours (9287 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 0.111 1.81 1000 
 Water 45.1 900 1000 
 Soil 54.7 1.8e+003 1000 
 Sediment 0.099 8.1e+003 0 
 Persistence Time: 693 hr




 

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