- 2 of 2 defined stereocentres
(4aR,10aR)-6-Methoxy-4-methyl-9-(methylsulfanyl)-3,4,4a,5,10,10a-hexahydro-2H-naphtho[2,3-b][1,4]oxazine
CN1CCO[C@H]2[C@H]1Cc3c(ccc(c3C2)SC)OC
InChI=1S/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14-/m1/s1
SLMAGYSTRWJTMF-TZMCWYRMSA-N
CSID:113901, http://www.chemspider.com/Chemical-Structure.113901.html (accessed 21:10, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.60 (Adapted Stein & Brown method) Melting Pt (deg C): 135.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-006 (Modified Grain method) Subcooled liquid VP: 4.26E-005 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): 1949 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 340.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.225E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3032 Biowin2 (Non-Linear Model) : 0.0388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1104 (months ) Biowin4 (Primary Survey Model) : 3.0870 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0366 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1523 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): 0.00568 Pa (4.26E-005 mm Hg) Log Koa (Koawin est ): 11.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000528 Octanol/air (Koa) model: 0.0485 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0187 Mackay model : 0.0405 Octanol/air (Koa) model: 0.795 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.0433 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.661 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1807 Log Koc: 3.257 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 = 1.037 (BCF = 10.88) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.35E+007 hours (1.812E+006 days) Half-Life from Model Lake : 4.745E+008 hours (1.977E+007 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.000146 1.32 1000 Water 18.1 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.14e+003 hr
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