Try beta.chemspider
- 3 of 3 defined stereocentres
(4aR,6R,8aS)-3-Methoxy-11-[3-(1-piperidinyl)propyl]-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol
O(c2c1O[C@@H]5C[C@@H](O)/C=C\[C@@]54c1c(cc2)CN(CCCN3CCCCC3)CC4)C
InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21+,24-/m0/s1
JIMPGPISVDHAIE-LEEZEASISA-N
CSID:8005820, http://www.chemspider.com/Chemical-Structure.8005820.html (accessed 14:25, Jun 16, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.95 (Adapted Stein & Brown method) Melting Pt (deg C): 213.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-010 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): 16.64 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.515E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3859 Biowin2 (Non-Linear Model) : 0.0390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6404 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2805 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3871 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 18.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 3.55E+005 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 = 335.2141 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.974 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 4.16E+004 Log Koc: 4.619 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 = 2.259 (BCF = 181.6) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.99E+012 hours (4.163E+011 days) Half-Life from Model Lake : 1.09E+014 hours (4.541E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.42e-006 0.742 1000 Water 4.23 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.18 3.89e+004 0 Persistence Time: 7.97e+003 hr
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