- 2 of 3 defined stereocentres
(6aR,10aR)-7-Methyl-9-[(methylsulfanyl)methyl]-4,6a,7,8,9,10a-hexahydro-6H-indolo[3,4-gh][1,4]benzoxazine
CN1CC(O[C@H]2[C@H]1Cc3c[nH]c4c3c2ccc4)CSC
InChI=1S/C16H20N2OS/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3/t11?,14-,16-/m1/s1
GYUHVILBXXBZDS-PXFYRTPJSA-N
CSID:170515, http://www.chemspider.com/Chemical-Structure.170515.html (accessed 12:19, Mar 28, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.32 (Adapted Stein & Brown method) Melting Pt (deg C): 171.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-008 (Modified Grain method) Subcooled liquid VP: 2E-006 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): 575.9 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 278.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.066E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -12.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1123 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2235 (months ) Biowin4 (Primary Survey Model) : 3.0654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1670 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1407 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): 0.000267 Pa (2E-006 mm Hg) Log Koa (Koawin est ): 13.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 8.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.289 Mackay model : 0.474 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.5745 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.967 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.528E+004 Log Koc: 4.184 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 = 0.467 (BCF = 2.929) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 2.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.342E+010 hours (1.809E+009 days) Half-Life from Model Lake : 4.737E+011 hours (1.974E+010 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 3.16e-007 0.732 1000 Water 34.2 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.51e+003 hr
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