Try beta.chemspider
- 2 of 2 defined stereocentres
(4aR,10bR)-4-Propyl-3,4,4a,5,6,10b-hexahydro-2H-naphtho[1,2-b][1,4]oxazin-9-ol
CCCN1CCO[C@H]2[C@H]1CCc3c2cc(cc3)O
InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1
JCSREICEMHWFAY-HUUCEWRRSA-N
CSID:51863, http://www.chemspider.com/Chemical-Structure.51863.html (accessed 16:12, May 21, 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) = 2.30 Log Kow (Exper. database match) = 2.44 Exper. Ref: Dijkstra,D et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.14 (Adapted Stein & Brown method) Melting Pt (deg C): 130.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-006 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 7814 log Kow used: 2.44 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13680 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (exp database) Log Kaw used: -10.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2477 Biowin2 (Non-Linear Model) : 0.0093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3706 (weeks-months) Biowin4 (Primary Survey Model) : 3.1643 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0872 Biowin6 (MITI Non-Linear Model): 0.0424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1385 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): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 12.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.692 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.2927 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4586 Log Koc: 3.661 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 = 1.179 (BCF = 15.09) log Kow used: 2.44 (expkow database) Volatilization from Water: Henry LC: 2.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.853E+008 hours (1.605E+007 days) Half-Life from Model Lake : 4.203E+009 hours (1.751E+008 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 2.1e-005 1 1000 Water 16.6 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.123 8.1e+003 0 Persistence Time: 1.62e+003 hr
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