Try beta.chemspider
2,2'-Disulfanediylbis(1H-isoindole-1,3(2H)-dione)
c1ccc2c(c1)C(=O)N(C2=O)SSN3C(=O)c4ccccc4C3=O
InChI=1S/C16H8N2O4S2/c19-13-9-5-1-2-6-10(9)14(20)17(13)23-24-18-15(21)11-7-3-4-8-12(11)16(18)22/h1-8H
XVJMNRIABVPIOU-UHFFFAOYSA-N
CSID:2080486, http://www.chemspider.com/Chemical-Structure.2080486.html (accessed 14:01, Jun 29, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.68 (Adapted Stein & Brown method) Melting Pt (deg C): 298.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-016 (Modified Grain method) Subcooled liquid VP: 4.29E-013 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): 68.71 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.580E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -13.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5779 Biowin2 (Non-Linear Model) : 0.1139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4116 (weeks-months) Biowin4 (Primary Survey Model) : 3.3336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2823 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 5.72E-011 Pa (4.29E-013 mm Hg) Log Koa (Koawin est ): 15.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+004 Octanol/air (Koa) model: 678 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 = 256.4984 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.500 Hrs 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 : 2.439E+004 Log Koc: 4.387 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 = 1.028 (BCF = 10.66) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.177E+011 hours (2.99E+010 days) Half-Life from Model Lake : 7.829E+012 hours (3.262E+011 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0279 1 1000 Water 22.9 900 1000 Soil 77 1.8e+003 1000 Sediment 0.122 8.1e+003 0 Persistence Time: 1.11e+003 hr
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