7,7'-Methylenebis(3,3-dimethyl-3,4-dihydro-2H-1,4-benzothiazine)
CC1(CSc2cc(ccc2N1)Cc3ccc4c(c3)SCC(N4)(C)C)C
InChI=1S/C21H26N2S2/c1-20(2)12-24-18-10-14(5-7-16(18)22-20)9-15-6-8-17-19(11-15)25-13-21(3,4)23-17/h5-8,10-11,22-23H,9,12-13H2,1-4H3
RMKZWXPGSUJDMO-UHFFFAOYSA-N
CSID:15071345, http://www.chemspider.com/Chemical-Structure.15071345.html (accessed 04:02, Apr 19, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.52 (Adapted Stein & Brown method) Melting Pt (deg C): 209.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-010 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.207 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0067727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -11.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2096 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6113 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7209 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5358 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6407 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): 5.33E-006 Pa (4E-008 mm Hg) Log Koa (Koawin est ): 16.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.563 Octanol/air (Koa) model: 5.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8752 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.419E+005 Log Koc: 5.870 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 = 3.223 (BCF = 1672) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.615E+009 hours (3.173E+008 days) Half-Life from Model Lake : 8.308E+010 hours (3.462E+009 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 6.54e-006 2.11 1000 Water 2.73 4.32e+003 1000 Soil 80.8 8.64e+003 1000 Sediment 16.5 3.89e+004 0 Persistence Time: 9.74e+003 hr
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