Try beta.chemspider
- Charge
- Double-bond stereo
- 3 of 3 defined stereocentres
(1R,4aS,8aS)-1-(1,3-Benzodioxol-5-yl)-4a-hydroxy-2-[(2E)-3-phenyl-2-propen-1-yl]decahydroisoquinolinium
c1ccc(cc1)/C=C/C[NH+]2CC[C@]3(CCCC[C@H]3[C@@H]2c4ccc5c(c4)OCO5)O
InChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2/p+1/b9-6+/t21-,24-,25-/m0/s1
RDZKUDPALZMKLW-JSNZRONSSA-O
CSID:10049747, http://www.chemspider.com/Chemical-Structure.10049747.html (accessed 11:01, May 11, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.03 (Adapted Stein & Brown method) Melting Pt (deg C): 213.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-010 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): 12.33 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.685E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -10.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3947 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8717 (months ) Biowin4 (Primary Survey Model) : 2.8268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1825 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4493 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): 2.16E-008 Pa (1.62E-010 mm Hg) Log Koa (Koawin est ): 14.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 139 Octanol/air (Koa) model: 40.4 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 = 463.8339 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 471.4339 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 16.603 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 16.336 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 16.465000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 23.289999 E-17 cm3/molecule-sec [Trans-] Half-Life = 100.227 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 70.856 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 3557 Log Koc: 3.551 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 = 2.416 (BCF = 260.4) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.937E+008 hours (2.89E+007 days) Half-Life from Model Lake : 7.568E+009 hours (3.153E+008 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.00966 0.416 1000 Water 12.4 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 4.22 1.3e+004 0 Persistence Time: 1.82e+003 hr
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