Tetracaine C15H24N2O2 structure – Flashcards

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

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.02
 Log Kow (Exper. database match) = 3.51
 Exper. Ref: Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 350.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.87E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000131 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): 201.4
 log Kow used: 3.51 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 432.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.15E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.51 (exp database)
 Log Kaw used: -8.770 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.280
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4653
 Biowin2 (Non-Linear Model) : 0.7404
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6637 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5680 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3080
 Biowin6 (MITI Non-Linear Model): 0.1151
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1530
 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): 0.0175 Pa (0.000131 mm Hg)
 Log Koa (Koawin est ): 12.280
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000172 
 Octanol/air (Koa) model: 0.468 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00617 
 Mackay model : 0.0136 
 Octanol/air (Koa) model: 0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 108.2548 E-12 cm3/molecule-sec
 Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.186 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 786
 Log Koc: 2.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.249E-003 L/mol-sec
 Kb Half-Life at pH 8: 5.169 years 
 Kb Half-Life at pH 7: 51.688 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.003 (BCF = 100.6)
 log Kow used: 3.51 (expkow database)

 Volatilization from Water:
 Henry LC: 4.15E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.294E+007 hours (9.558E+005 days)
 Half-Life from Model Lake : 2.502E+008 hours (1.043E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 13.26 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.08 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 0.000309 2.37 1000 
 Water 11.6 900 1000 
 Soil 87.5 1.8e+003 1000 
 Sediment 0.861 8.1e+003 0 
 Persistence Time: 1.84e+003 hr