Try beta.chemspider
- 1 of 1 defined stereocentres
(14bS)-14b-Methyl-1,11,12,14b-tetrahydrofuro[4',3',2':4,5]tetrapheno[9,10-b][1,4]thiazine-3,6,8,13(2H,10H)-tetrone 9,9-dioxide
C[C@@]12CCC(=O)C3=COC(=C31)C(=O)C4=C2C=C5C(=C4)C(=O)C6=C(C5=O)NCCS6(=O)=O
InChI=1S/C22H15NO7S/c1-22-3-2-14(24)12-8-30-20(15(12)22)18(26)11-6-9-10(7-13(11)22)17(25)16-21(19(9)27)31(28,29)5-4-23-16/h6-8,23H,2-5H2,1H3/t22-/m0/s1
DYNWJTLTTJEPPR-QFIPXVFZSA-N
CSID:9685211, http://www.chemspider.com/Chemical-Structure.9685211.html (accessed 20:02, Jul 6, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.16 (Adapted Stein & Brown method) Melting Pt (deg C): 277.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 6.92E-012 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): 50.05 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4011e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.299E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -20.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5365 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9549 (months ) Biowin4 (Primary Survey Model) : 3.0176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0826 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6905 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): 9.23E-010 Pa (6.92E-012 mm Hg) Log Koa (Koawin est ): 22.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+003 Octanol/air (Koa) model: 4.53E+009 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 = 165.7357 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.863E+004 Log Koc: 4.457 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 = -0.178 (BCF = 0.663) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 7.8E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.57E+019 hours (6.541E+017 days) Half-Life from Model Lake : 1.713E+020 hours (7.136E+018 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.6e-010 1.45 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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