Dicyclomine C19H35NO2 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) = 6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 364.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.88E-006 (Modified Grain method)
 Subcooled liquid VP: 5.97E-005 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): 0.7567
 log Kow used: 6.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.888 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 : 8.93E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.05 (KowWin est)
 Log Kaw used: -4.438 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.488
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3852
 Biowin2 (Non-Linear Model) : 0.2222
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1885 (months )
 Biowin4 (Primary Survey Model) : 3.1887 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5261
 Biowin6 (MITI Non-Linear Model): 0.3987
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6170
 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): 0.00796 Pa (5.97E-005 mm Hg)
 Log Koa (Koawin est ): 10.488
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000377 
 Octanol/air (Koa) model: 0.00755 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0134 
 Mackay model : 0.0293 
 Octanol/air (Koa) model: 0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 113.9697 E-12 cm3/molecule-sec
 Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.126 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.414E+004
 Log Koc: 4.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.517E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.448 years 
 Kb Half-Life at pH 7: 14.481 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.955 (BCF = 9012)
 log Kow used: 6.05 (estimated)

 Volatilization from Water:
 Henry LC: 8.93E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1155 hours (48.13 days)
 Half-Life from Model Lake : 1.275E+004 hours (531.3 days)

 Removal In Wastewater Treatment:
 Total removal: 92.36 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.59 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 0.0271 2.25 1000 
 Water 2.87 1.44e+003 1000 
 Soil 36.5 2.88e+003 1000 
 Sediment 60.6 1.3e+004 0 
 Persistence Time: 3.83e+003 hr