Try beta.chemspider
- 7 of 7 defined stereocentres
(1R,3R,4S,6R,7S,8R,10R)-8-Methoxy-10-methyl-3-(1-piperidinylmethyl)-2,9-dioxatricyclo[4.3.1.0~3,7~]decan-4-ol
C[C@@H]1[C@H]2C[C@@H]([C@@]3([C@H]2[C@@H](O[C@H]1O3)OC)CN4CCCCC4)O
InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1
KZSHXABWNBVUTK-GBIHRFPISA-N
CSID:62082, http://www.chemspider.com/Chemical-Structure.62082.html (accessed 20:40, Apr 26, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.73 (Adapted Stein & Brown method) Melting Pt (deg C): 140.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-008 (Modified Grain method) Subcooled liquid VP: 7.74E-007 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): 1.826e+005 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-016 atm-m3/mole Group Method: 1.47E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.121E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -13.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6666 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2090 (months ) Biowin4 (Primary Survey Model) : 3.0775 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2190 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8285 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): 0.000103 Pa (7.74E-007 mm Hg) Log Koa (Koawin est ): 13.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0291 Octanol/air (Koa) model: 4.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.512 Mackay model : 0.699 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.0449 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.17 (estimated) Volatilization from Water: Henry LC: 8.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+012 hours (4.847E+010 days) Half-Life from Model Lake : 1.269E+013 hours (5.287E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.24e-008 1.49 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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