Try beta.chemspider
- 4 of 4 defined stereocentres
3-[(1R,2R,7R,9aR)-1,2-Dimethyl-7-phenyloctahydro-2H-quinolizin-2-yl]phenol
C[C@H]1[C@H]2CC[C@@H](CN2CC[C@@]1(C)c3cccc(c3)O)c4ccccc4
InChI=1S/C23H29NO/c1-17-22-12-11-19(18-7-4-3-5-8-18)16-24(22)14-13-23(17,2)20-9-6-10-21(25)15-20/h3-10,15,17,19,22,25H,11-14,16H2,1-2H3/t17-,19-,22+,23+/m0/s1
RBPDWVPVDMDPMQ-KMGZYFLFSA-N
CSID:17252625, http://www.chemspider.com/Chemical-Structure.17252625.html (accessed 15:16, Jun 14, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.04 (Adapted Stein & Brown method) Melting Pt (deg C): 185.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-007 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): 1.728 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.178E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -8.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4972 Biowin2 (Non-Linear Model) : 0.0819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9944 (months ) Biowin4 (Primary Survey Model) : 2.8983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0504 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8946 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 14.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.2978 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.699E+006 Log Koc: 6.672 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 = 4.015 (BCF = 1.036e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 4.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.311E+007 hours (9.63E+005 days) Half-Life from Model Lake : 2.521E+008 hours (1.051E+007 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00103 1.79 1000 Water 2.16 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 49.9 1.3e+004 0 Persistence Time: 5.32e+003 hr
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