- 1 of 1 defined stereocentres
2-Sulfanyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
COc1ccc-2c(cc1=O)[C@H](CCc3c2c(c(c(c3)OC)OC)OC)NC(=O)CS
InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
TYDIWMTWTXFWSY-HNNXBMFYSA-N
CSID:4450212, http://www.chemspider.com/Chemical-Structure.4450212.html (accessed 02:32, Mar 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.69 (Adapted Stein & Brown method) Melting Pt (deg C): 260.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-013 (Modified Grain method) Subcooled liquid VP: 6.27E-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): 56.66 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.663E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -16.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8621 Biowin2 (Non-Linear Model) : 0.9531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9110 (months ) Biowin4 (Primary Survey Model) : 3.5615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6575 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): 8.36E-009 Pa (6.27E-011 mm Hg) Log Koa (Koawin est ): 18.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 359 Octanol/air (Koa) model: 5.96E+005 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 = 370.0862 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.809 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.055000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.763 Min 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 : 3885 Log Koc: 3.589 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 = 0.685 (BCF = 4.844) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 6.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.912E+015 hours (7.968E+013 days) Half-Life from Model Lake : 2.086E+016 hours (8.692E+014 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.29e-007 0.265 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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