- 4 of 4 defined stereocentres
1-[(4aS,5S,6S,8aS)-6-Hydroxy-5,8a-dimethyloctahydro-2(1H)-isoquinolinyl]-1-dodecanone
CCCCCCCCCCCC(=O)N1CC[C@H]2[C@@H]([C@H](CC[C@@]2(C1)C)O)C
InChI=1S/C23H43NO2/c1-4-5-6-7-8-9-10-11-12-13-22(26)24-17-15-20-19(2)21(25)14-16-23(20,3)18-24/h19-21,25H,4-18H2,1-3H3/t19-,20-,21-,23+/m0/s1
HAAFPJPFMNRFMB-VVSUKSJXSA-N
CSID:112585, http://www.chemspider.com/Chemical-Structure.112585.html (accessed 13:09, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.95 (Adapted Stein & Brown method) Melting Pt (deg C): 181.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-011 (Modified Grain method) Subcooled liquid VP: 3.28E-009 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): 0.0145 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.096399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.528E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -8.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8669 Biowin2 (Non-Linear Model) : 0.8515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5832 (weeks-months) Biowin4 (Primary Survey Model) : 3.7708 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6112 Biowin6 (MITI Non-Linear Model): 0.3561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7115 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): 4.37E-007 Pa (3.28E-009 mm Hg) Log Koa (Koawin est ): 14.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86 Octanol/air (Koa) model: 217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.5012 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.767E+004 Log Koc: 4.678 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 = 2.792 (BCF = 618.9) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 8.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.341E+007 hours (5.586E+005 days) Half-Life from Model Lake : 1.463E+008 hours (6.094E+006 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.035 4.11 1000 Water 2.48 900 1000 Soil 36.6 1.8e+003 1000 Sediment 60.9 8.1e+003 0 Persistence Time: 3.21e+003 hr
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