Try beta.chemspider
- 4 of 4 defined stereocentres
3-{(3S,3aR,6S,7aS)-3-[(1-Acetyl-4-piperidinyl)amino]-6-hydroxy-1,1,6-trimethyloctahydro-3aH-inden-3a-yl}-N-(2-furylmethyl)propanamide
CC(=O)N1CCC(CC1)N[C@H]2CC([C@H]3[C@@]2(CC[C@](C3)(C)O)CCC(=O)NCc4ccco4)(C)C
InChI=1S/C27H43N3O4/c1-19(31)30-13-8-20(9-14-30)29-23-17-25(2,3)22-16-26(4,33)11-12-27(22,23)10-7-24(32)28-18-21-6-5-15-34-21/h5-6,15,20,22-23,29,33H,7-14,16-18H2,1-4H3,(H,28,32)/t22-,23-,26-,27-/m0/s1
ANUOBUOCJWEQJB-ZCUSHOGSSA-N
CSID:21383553, http://www.chemspider.com/Chemical-Structure.21383553.html (accessed 23:26, Jun 12, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.95 (Adapted Stein & Brown method) Melting Pt (deg C): 270.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-017 (Modified Grain method) Subcooled liquid VP: 2.57E-014 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): 3.689 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4135.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.667E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -17.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5444 Biowin2 (Non-Linear Model) : 0.0836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4321 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0570 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5268 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): 3.43E-012 Pa (2.57E-014 mm Hg) Log Koa (Koawin est ): 20.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+005 Octanol/air (Koa) model: 3.01E+007 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 = 264.7715 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.086 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 : 4.717E+004 Log Koc: 4.674 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 = 1.515 (BCF = 32.72) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 1.51E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.439E+015 hours (3.516E+014 days) Half-Life from Model Lake : 9.206E+016 hours (3.836E+015 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 2.2e-005 0.97 1000 Water 7.73 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.162 3.89e+004 0 Persistence Time: 6.1e+003 hr
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