Try beta.chemspider
3,3'-(1,3-Trisulfanediyl)bis(3-chloro-2,2,4,4-tetramethylcyclobutanone)
O=C2C(C(Cl)(SSSC1(Cl)C(C(=O)C1(C)C)(C)C)C2(C)C)(C)C
InChI=1S/C16H24Cl2O2S3/c1-11(2)9(19)12(3,4)15(11,17)21-23-22-16(18)13(5,6)10(20)14(16,7)8/h1-8H3
CPAZWRLXCASLGD-UHFFFAOYSA-N
CSID:9287601, http://www.chemspider.com/Chemical-Structure.9287601.html (accessed 19:10, Jul 3, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.99 (Adapted Stein & Brown method) Melting Pt (deg C): 187.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 6.18E-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): 0.03494 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.940E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -7.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7629 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6170 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0820 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1228 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6190 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): 8.24E-005 Pa (6.18E-007 mm Hg) Log Koa (Koawin est ): 13.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0364 Octanol/air (Koa) model: 8.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.568 Mackay model : 0.744 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 454.2432 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.954 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2844 Log Koc: 3.454 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 = 3.670 (BCF = 4677) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 3.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.429E+006 hours (1.429E+005 days) Half-Life from Model Lake : 3.741E+007 hours (1.559E+006 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.000845 0.565 1000 Water 1.81 4.32e+003 1000 Soil 63.5 8.64e+003 1000 Sediment 34.7 3.89e+004 0 Persistence Time: 1.05e+004 hr
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