Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1R,4aS,8aS)-2-(2-Amino-2-oxoethyl)-1-[4-(diethylamino)phenyl]-4a-hydroxydecahydroisoquinolinium
CCN(CC)c1ccc(cc1)[C@H]2[C@@H]3CCCC[C@@]3(CC[NH+]2CC(=O)N)O
InChI=1S/C21H33N3O2/c1-3-23(4-2)17-10-8-16(9-11-17)20-18-7-5-6-12-21(18,26)13-14-24(20)15-19(22)25/h8-11,18,20,26H,3-7,12-15H2,1-2H3,(H2,22,25)/p+1/t18-,20-,21-/m0/s1
DZRKLZVYCUHLEK-JBACZVJFSA-O
CSID:1516472, http://www.chemspider.com/Chemical-Structure.1516472.html (accessed 10:21, Jul 7, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.24 (Adapted Stein & Brown method) Melting Pt (deg C): 221.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-013 (Modified Grain method) Subcooled liquid VP: 5.16E-011 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): 43.06 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.537E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -15.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1921 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6288 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0298 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3262 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): 6.88E-009 Pa (5.16E-011 mm Hg) Log Koa (Koawin est ): 17.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 436 Octanol/air (Koa) model: 1.34E+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 = 325.7205 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.643 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 : 3396 Log Koc: 3.531 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 = 1.194 (BCF = 15.62) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.606E+013 hours (3.586E+012 days) Half-Life from Model Lake : 9.388E+014 hours (3.912E+013 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 9.68e-007 0.788 1000 Water 12.9 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.55e+003 hr
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