Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-2-Amino-6-(3-methylphenyl)-4-phenylpyrrolo[3,4-e][1,3]thiazine-5,7(4H,6H)-dione
Cc1cccc(c1)N2C(=O)C3=C(C2=O)SC(=N[C@H]3c4ccccc4)N
InChI=1S/C19H15N3O2S/c1-11-6-5-9-13(10-11)22-17(23)14-15(12-7-3-2-4-8-12)21-19(20)25-16(14)18(22)24/h2-10,15H,1H3,(H2,20,21)/t15-/m0/s1
FITBOBHWOSCXHO-HNNXBMFYSA-N
CSID:1496751, http://www.chemspider.com/Chemical-Structure.1496751.html (accessed 11:00, Apr 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.44 (Adapted Stein & Brown method) Melting Pt (deg C): 254.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-013 (Modified Grain method) Subcooled liquid VP: 1.39E-010 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): 16.66 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -13.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7640 Biowin2 (Non-Linear Model) : 0.6043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3742 (weeks-months) Biowin4 (Primary Survey Model) : 3.2800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2217 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1433 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): 1.85E-008 Pa (1.39E-010 mm Hg) Log Koa (Koawin est ): 16.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 162 Octanol/air (Koa) model: 1.68E+004 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 = 75.2915 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.705 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 3.247E+004 Log Koc: 4.512 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 = 1.621 (BCF = 41.77) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 3.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.99E+012 hours (1.246E+011 days) Half-Life from Model Lake : 3.262E+013 hours (1.359E+012 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 3.1e-005 2.99 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.78e+003 hr
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