Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2R)-N,N-Dibenzyl-2-methoxy-1-[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]-1-propanamine
O1[C@H]2[C@@H](OC1(C)C)[C@H](O[C@@H]3OC(O[C@H]23)(C)C)[C@@H](N(Cc4ccccc4)Cc5ccccc5)[C@H](OC)C
InChI=1S/C29H39NO6/c1-19(31-6)22(30(17-20-13-9-7-10-14-20)18-21-15-11-8-12-16-21)23-24-25(34-28(2,3)33-24)26-27(32-23)36-29(4,5)35-26/h7-16,19,22-27H,17-18H2,1-6H3/t19-,22+,23-,24+,25+,26-,27-/m1/s1
YLGPMWQOTREIBI-IPFNAZMPSA-N
CSID:9320607, http://www.chemspider.com/Chemical-Structure.9320607.html (accessed 01:46, Jul 9, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.36 (Adapted Stein & Brown method) Melting Pt (deg C): 228.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-011 (Modified Grain method) Subcooled liquid VP: 3.67E-009 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): 0.9786 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.592E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -16.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.8905 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4124 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4862 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7750 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5952 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): 4.89E-007 Pa (3.67E-009 mm Hg) Log Koa (Koawin est ): 21.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13 Octanol/air (Koa) model: 6.65E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.6831 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.22 Log Koc: 1.787 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 = 2.805 (BCF = 638.4) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 3.2E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.082E+015 hours (1.701E+014 days) Half-Life from Model Lake : 4.453E+016 hours (1.855E+015 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 1.85e-010 1.31 1000 Water 3.52 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 6.05 3.89e+004 0 Persistence Time: 8.64e+003 hr
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