cystathionine C7H14N2O4S 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) = -4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 439.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 298.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.34E-010 (Modified Grain method)
 MP (exp database): 312 dec deg C
 Subcooled liquid VP: 8.9E-007 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): 1e+006
 log Kow used: -4.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.28E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.562E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -4.80 (KowWin est)
 Log Kaw used: -16.757 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.957
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0948
 Biowin2 (Non-Linear Model) : 0.9664
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4861 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3848 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5267
 Biowin6 (MITI Non-Linear Model): 0.2494
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3105
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000119 Pa (8.9E-007 mm Hg)
 Log Koa (Koawin est ): 11.957
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0253 
 Octanol/air (Koa) model: 0.222 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.477 
 Mackay model : 0.669 
 Octanol/air (Koa) model: 0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 97.3621 E-12 cm3/molecule-sec
 Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.318 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 112.7
 Log Koc: 2.052 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -4.80 (estimated)

 Volatilization from Water:
 Henry LC: 4.28E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.039E+015 hours (8.497E+013 days)
 Half-Life from Model Lake : 2.225E+016 hours (9.27E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 6.57e-011 2.64 1000 
 Water 34.5 208 1000 
 Soil 65.5 416 1000 
 Sediment 0.0596 1.87e+003 0 
 Persistence Time: 387 hr