(±)-albendazole sulfoxide C12H15N3O3S structure

C12H15N3O3S structure
Molecular Formula C12H15N3O3S
Average mass 281.331 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 73.6±0.4 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 76.8±5.0 dyne/cm
Molar Volume 199.5±5.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.19
ACD/KOC (pH 5.5): 90.56
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.52
Polar Surface Area: 103 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 199.5±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) = 0.97
 Log Kow (Exper. database match) = 1.27
 Exper. Ref: Takacs-Novak et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 513.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 218.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method)
 Subcooled liquid VP: 1.24E-008 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): 1296
 log Kow used: 1.27 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.82E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.028E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.27 (exp database)
 Log Kaw used: -15.705 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.975
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6932
 Biowin2 (Non-Linear Model) : 0.5058
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5308 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6355 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0440
 Biowin6 (MITI Non-Linear Model): 0.0195
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4426
 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): 1.65E-006 Pa (1.24E-008 mm Hg)
 Log Koa (Koawin est ): 16.975
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.81 
 Octanol/air (Koa) model: 2.32E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.985 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 117.0086 E-12 cm3/molecule-sec
 Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.097 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 389.5
 Log Koc: 2.591 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec
 Kb Half-Life at pH 8: 83.944 years 
 Kb Half-Life at pH 7: 839.445 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.278 (BCF = 1.896)
 log Kow used: 1.27 (expkow database)

 Volatilization from Water:
 Henry LC: 4.82E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.037E+014 hours (8.489E+012 days)
 Half-Life from Model Lake : 2.223E+015 hours (9.261E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 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 6.11e-009 2.19 1000 
 Water 37 900 1000 
 Soil 62.9 1.8e+003 1000 
 Sediment 0.0842 8.1e+003 0 
 Persistence Time: 1.12e+003 hr




 

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