Try beta.chemspider
9,9'-Disulfanediyldianthracene
S(Sc2c3c(cc1c2cccc1)cccc3)c6c4ccccc4cc5ccccc56
InChI=1S/C28H18S2/c1-5-13-23-19(9-1)17-20-10-2-6-14-24(20)27(23)29-30-28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28/h1-18H
FJAJUGDABJTHAR-UHFFFAOYSA-N
CSID:9936260, http://www.chemspider.com/Chemical-Structure.9936260.html (accessed 12:52, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.76 (Adapted Stein & Brown method) Melting Pt (deg C): 269.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-014 (Modified Grain method) Subcooled liquid VP: 2.11E-011 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): 3.676e-006 log Kow used: 9.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1857e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.592E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.01 (KowWin est) Log Kaw used: -6.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5483 Biowin2 (Non-Linear Model) : 0.0504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2742 (weeks-months) Biowin4 (Primary Survey Model) : 3.2438 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3852 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8817 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.7390 BioHC Half-Life (days) : 5482.2900 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.81E-009 Pa (2.11E-011 mm Hg) Log Koa (Koawin est ): 15.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+003 Octanol/air (Koa) model: 1.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 425.0000 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.120 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.439E+008 Log Koc: 8.536 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 = 2.055 (BCF = 113.6) log Kow used: 9.01 (estimated) Volatilization from Water: Henry LC: 4.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.722E+005 hours (1.134E+004 days) Half-Life from Model Lake : 2.97E+006 hours (1.238E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.009 0.604 1000 Water 1.9 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.12e+003 hr
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