Try beta.chemspider
- 3 of 3 defined stereocentres
N-(2-Furylmethyl)-2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]acetamide
O=C(NCc1occc1)CN4[C@@H](c2ccccc2OC)[C@@H]3CCCC[C@]3(O)CC4
InChI=1S/C23H30N2O4/c1-28-20-10-3-2-8-18(20)22-19-9-4-5-11-23(19,27)12-13-25(22)16-21(26)24-15-17-7-6-14-29-17/h2-3,6-8,10,14,19,22,27H,4-5,9,11-13,15-16H2,1H3,(H,24,26)/t19-,22-,23-/m0/s1
FRVRXELKQYUMKV-VJBMBRPKSA-N
CSID:5437326, http://www.chemspider.com/Chemical-Structure.5437326.html (accessed 19:23, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.20 (Adapted Stein & Brown method) Melting Pt (deg C): 238.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-014 (Modified Grain method) Subcooled liquid VP: 3.46E-012 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): 9.959 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1856.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.898E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -15.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5107 Biowin2 (Non-Linear Model) : 0.1602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7393 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1139 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0039 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3393 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 18.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 1.04E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.3264 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.916 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.492E+004 Log Koc: 4.652 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 = 1.551 (BCF = 35.6) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 4.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.42E+014 hours (1.008E+013 days) Half-Life from Model Lake : 2.64E+015 hours (1.1E+014 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 4.31e-006 0.964 1000 Water 7.41 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 0.171 3.89e+004 0 Persistence Time: 6.24e+003 hr
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