Try beta.chemspider
- 4 of 4 defined stereocentres
4-(Dimethylamino)-N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-3,3,5-trimethyloctahydro-1H-inden-1-yl]benzamide
C[C@@]1(CC[C@]2([C@@H](C1)C(C[C@@H]2NC(=O)c3ccc(cc3)N(C)C)(C)C)CCC(=O)NCCOC)O
InChI=1S/C27H43N3O4/c1-25(2)18-22(29-24(32)19-7-9-20(10-8-19)30(4)5)27(12-11-23(31)28-15-16-34-6)14-13-26(3,33)17-21(25)27/h7-10,21-22,33H,11-18H2,1-6H3,(H,28,31)(H,29,32)/t21-,22-,26-,27-/m0/s1
DGXKSVQEUMRYRP-XQVMISGQSA-N
CSID:21383517, http://www.chemspider.com/Chemical-Structure.21383517.html (accessed 05:44, Jun 1, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.94 (Adapted Stein & Brown method) Melting Pt (deg C): 286.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-018 (Modified Grain method) Subcooled liquid VP: 1.97E-015 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): 2.336 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1200.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.563E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -17.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1621 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1442 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8172 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0125 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7908 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): 2.63E-013 Pa (1.97E-015 mm Hg) Log Koa (Koawin est ): 20.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+007 Octanol/air (Koa) model: 4.33E+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 = 262.1637 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.375 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 204.6 Log Koc: 2.311 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 = 1.694 (BCF = 49.4) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 1.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.119E+015 hours (2.966E+014 days) Half-Life from Model Lake : 7.766E+016 hours (3.236E+015 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.000329 0.979 1000 Water 6.28 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.235 3.89e+004 0 Persistence Time: 6.65e+003 hr
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